3165 lines
202 KiB
Plaintext
3165 lines
202 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=C2H2.inp
|
|
Output=C2H2.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-98309.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 98310.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
|
|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
|
|
|
|
This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
|
Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
|
|
|
|
Gaussian, Inc.
|
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|
|
|
|
|
---------------------------------------------------------------
|
|
Warning -- This program may not be used in any manner that
|
|
competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
|
Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
|
|
---------------------------------------------------------------
|
|
|
|
|
|
Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|
|
|
******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
4-Apr-2019
|
|
******************************************
|
|
%nproc=24
|
|
Will use up to 24 processors via shared memory.
|
|
%mem=100GB
|
|
-----------------------------------------
|
|
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
|
|
-----------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 1.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 1
|
|
C
|
|
C 1 CC
|
|
X 2 1. 1 90.
|
|
H 2 CH 3 90. 1 180. 0
|
|
X 1 1. 2 90. 3 180. 0
|
|
H 1 CH 5 90. 2 180. 0
|
|
Variables:
|
|
CC 1.19891
|
|
CH 1.06217
|
|
|
|
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
|
|
NMic= 0 NMicF= 0.
|
|
Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
|
Atom 1 2 3 4
|
|
IAtWgt= 12 12 1 1
|
|
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250
|
|
NucSpn= 0 0 1 1
|
|
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
|
|
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000
|
|
Leave Link 101 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 6 0 0.000000 0.000000 0.000000
|
|
2 6 0 0.000000 0.000000 1.198909
|
|
3 1 0 0.000000 0.000000 2.261078
|
|
4 1 0 0.000000 0.000000 -1.062169
|
|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3 4
|
|
1 C 0.000000
|
|
2 C 1.198909 0.000000
|
|
3 H 2.261078 1.062169 0.000000
|
|
4 H 1.062169 2.261078 3.323247 0.000000
|
|
Stoichiometry C2H2
|
|
Framework group D*H[C*(HC.CH)]
|
|
Deg. of freedom 2
|
|
Full point group D*H NOp 8
|
|
Largest Abelian subgroup D2H NOp 8
|
|
Largest concise Abelian subgroup C2 NOp 2
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 6 0 0.000000 0.000000 0.599454
|
|
2 6 0 0.000000 0.000000 -0.599454
|
|
3 1 0 0.000000 0.000000 -1.661623
|
|
4 1 0 0.000000 0.000000 1.661623
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441
|
|
Leave Link 202 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: Aug-CC-pVDZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 4 primitive shells out of 64 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181
|
|
0.6665000000D+04 0.6935163173D-03
|
|
0.1000000000D+04 0.5341502433D-02
|
|
0.2280000000D+03 0.2713667141D-01
|
|
0.6471000000D+02 0.1019923853D+00
|
|
0.2106000000D+02 0.2755086365D+00
|
|
0.7495000000D+01 0.4510864331D+00
|
|
0.2797000000D+01 0.2875657448D+00
|
|
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181
|
|
0.6665000000D+04 0.7733547404D-05
|
|
0.2280000000D+03 0.2780721367D-03
|
|
0.6471000000D+02 -0.2578756542D-02
|
|
0.2106000000D+02 -0.8950876838D-02
|
|
0.7495000000D+01 -0.1060588547D+00
|
|
0.2797000000D+01 -0.1315176856D+00
|
|
0.5215000000D+00 0.1099486598D+01
|
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181
|
|
0.1596000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.132804456181
|
|
0.4690000000D-01 0.1000000000D+01
|
|
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.132804456181
|
|
0.9439000000D+01 0.5697925159D-01
|
|
0.2002000000D+01 0.3132072115D+00
|
|
0.5456000000D+00 0.7603767417D+00
|
|
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.132804456181
|
|
0.1517000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.132804456181
|
|
0.4041000000D-01 0.1000000000D+01
|
|
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.132804456181
|
|
0.5500000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.132804456181
|
|
0.1510000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.132804456181
|
|
0.6665000000D+04 0.6935163173D-03
|
|
0.1000000000D+04 0.5341502433D-02
|
|
0.2280000000D+03 0.2713667141D-01
|
|
0.6471000000D+02 0.1019923853D+00
|
|
0.2106000000D+02 0.2755086365D+00
|
|
0.7495000000D+01 0.4510864331D+00
|
|
0.2797000000D+01 0.2875657448D+00
|
|
Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.132804456181
|
|
0.6665000000D+04 0.7733547404D-05
|
|
0.2280000000D+03 0.2780721367D-03
|
|
0.6471000000D+02 -0.2578756542D-02
|
|
0.2106000000D+02 -0.8950876838D-02
|
|
0.7495000000D+01 -0.1060588547D+00
|
|
0.2797000000D+01 -0.1315176856D+00
|
|
0.5215000000D+00 0.1099486598D+01
|
|
Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.132804456181
|
|
0.1596000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.132804456181
|
|
0.4690000000D-01 0.1000000000D+01
|
|
Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.132804456181
|
|
0.9439000000D+01 0.5697925159D-01
|
|
0.2002000000D+01 0.3132072115D+00
|
|
0.5456000000D+00 0.7603767417D+00
|
|
Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.132804456181
|
|
0.1517000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.132804456181
|
|
0.4041000000D-01 0.1000000000D+01
|
|
Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.132804456181
|
|
0.5500000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.132804456181
|
|
0.1510000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 0.000000000000 -3.140013105303
|
|
0.1301000000D+02 0.3349872639D-01
|
|
0.1962000000D+01 0.2348008012D+00
|
|
0.4446000000D+00 0.8136829579D+00
|
|
Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 0.000000000000 -3.140013105303
|
|
0.1220000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -3.140013105303
|
|
0.2974000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 0.000000000000 -3.140013105303
|
|
0.7270000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 0.000000000000 -3.140013105303
|
|
0.1410000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 24 S 3 bf 56 - 56 0.000000000000 0.000000000000 3.140013105303
|
|
0.1301000000D+02 0.3349872639D-01
|
|
0.1962000000D+01 0.2348008012D+00
|
|
0.4446000000D+00 0.8136829579D+00
|
|
Atom H4 Shell 25 S 1 bf 57 - 57 0.000000000000 0.000000000000 3.140013105303
|
|
0.1220000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 26 S 1 bf 58 - 58 0.000000000000 0.000000000000 3.140013105303
|
|
0.2974000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 27 P 1 bf 59 - 61 0.000000000000 0.000000000000 3.140013105303
|
|
0.7270000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 28 P 1 bf 62 - 64 0.000000000000 0.000000000000 3.140013105303
|
|
0.1410000000D+00 0.1000000000D+01
|
|
There are 18 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
|
|
There are 7 symmetry adapted cartesian basis functions of B2G symmetry.
|
|
There are 7 symmetry adapted cartesian basis functions of B3G symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 18 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
There are 7 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
There are 7 symmetry adapted cartesian basis functions of B3U symmetry.
|
|
There are 16 symmetry adapted basis functions of AG symmetry.
|
|
There are 2 symmetry adapted basis functions of B1G symmetry.
|
|
There are 7 symmetry adapted basis functions of B2G symmetry.
|
|
There are 7 symmetry adapted basis functions of B3G symmetry.
|
|
There are 2 symmetry adapted basis functions of AU symmetry.
|
|
There are 16 symmetry adapted basis functions of B1U symmetry.
|
|
There are 7 symmetry adapted basis functions of B2U symmetry.
|
|
There are 7 symmetry adapted basis functions of B3U symmetry.
|
|
64 basis functions, 108 primitive gaussians, 68 cartesian basis functions
|
|
7 alpha electrons 7 beta electrons
|
|
nuclear repulsion energy 24.8359060173 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 64 RedAO= T EigKep= 4.89D-05 NBF= 16 2 7 7 2 16 7 7
|
|
NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 2 16 7 7
|
|
Leave Link 302 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 3.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -76.9424442792745
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
|
|
Virtual (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU)
|
|
(PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG) (SGU)
|
|
(PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (DLTU) (DLTU)
|
|
(SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU)
|
|
(SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG)
|
|
(PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (PIG) (PIG)
|
|
(PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG)
|
|
(SGU)
|
|
The electronic state of the initial guess is 1-SGG.
|
|
Leave Link 401 at Thu Apr 4 17:56:44 2019, MaxMem= 13421772800 cpu: 3.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3060734.
|
|
IVT= 34850 IEndB= 34850 NGot= 13421772800 MDV= 13421141423
|
|
LenX= 13421141423 LenY= 13421136358
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -76.7231211122582
|
|
DIIS: error= 4.76D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -76.7231211122582 IErMin= 1 ErrMin= 4.76D-02
|
|
ErrMax= 4.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-01 BMatP= 1.02D-01
|
|
IDIUse=3 WtCom= 5.24D-01 WtEn= 4.76D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.354 Goal= None Shift= 0.000
|
|
GapD= 0.354 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=1.74D-02 MaxDP=1.91D-01 OVMax= 1.43D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -76.7796786603624 Delta-E= -0.056557548104 Rises=F Damp=T
|
|
DIIS: error= 2.28D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -76.7796786603624 IErMin= 2 ErrMin= 2.28D-02
|
|
ErrMax= 2.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 1.02D-01
|
|
IDIUse=3 WtCom= 7.72D-01 WtEn= 2.28D-01
|
|
Coeff-Com: -0.616D+00 0.162D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.476D+00 0.148D+01
|
|
Gap= 0.447 Goal= None Shift= 0.000
|
|
RMSDP=7.82D-03 MaxDP=8.98D-02 DE=-5.66D-02 OVMax= 3.43D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -76.8285485838596 Delta-E= -0.048869923497 Rises=F Damp=F
|
|
DIIS: error= 1.34D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -76.8285485838596 IErMin= 3 ErrMin= 1.34D-03
|
|
ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-05 BMatP= 1.83D-02
|
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02
|
|
Coeff-Com: 0.481D-01-0.148D+00 0.110D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.474D-01-0.146D+00 0.110D+01
|
|
Gap= 0.450 Goal= None Shift= 0.000
|
|
RMSDP=3.63D-04 MaxDP=4.34D-03 DE=-4.89D-02 OVMax= 2.59D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -76.8286207556379 Delta-E= -0.000072171778 Rises=F Damp=F
|
|
DIIS: error= 2.64D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -76.8286207556379 IErMin= 4 ErrMin= 2.64D-04
|
|
ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 6.30D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03
|
|
Coeff-Com: -0.586D-02 0.223D-01-0.267D+00 0.125D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.584D-02 0.222D-01-0.266D+00 0.125D+01
|
|
Gap= 0.449 Goal= None Shift= 0.000
|
|
RMSDP=4.70D-05 MaxDP=5.30D-04 DE=-7.22D-05 OVMax= 6.48D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -76.8286241023043 Delta-E= -0.000003346666 Rises=F Damp=F
|
|
DIIS: error= 2.88D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -76.8286241023043 IErMin= 5 ErrMin= 2.88D-05
|
|
ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 1.62D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.469D-03-0.206D-02 0.269D-01-0.211D+00 0.119D+01
|
|
Coeff: 0.469D-03-0.206D-02 0.269D-01-0.211D+00 0.119D+01
|
|
Gap= 0.449 Goal= None Shift= 0.000
|
|
RMSDP=8.54D-06 MaxDP=9.98D-05 DE=-3.35D-06 OVMax= 1.13D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -76.8286241558677 Delta-E= -0.000000053563 Rises=F Damp=F
|
|
DIIS: error= 3.14D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -76.8286241558677 IErMin= 6 ErrMin= 3.14D-06
|
|
ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 2.20D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.427D-04-0.484D-04-0.202D-03 0.167D-01-0.208D+00 0.119D+01
|
|
Coeff: 0.427D-04-0.484D-04-0.202D-03 0.167D-01-0.208D+00 0.119D+01
|
|
Gap= 0.449 Goal= None Shift= 0.000
|
|
RMSDP=1.21D-06 MaxDP=1.64D-05 DE=-5.36D-08 OVMax= 1.30D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -76.8286241564470 Delta-E= -0.000000000579 Rises=F Damp=F
|
|
DIIS: error= 2.97D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -76.8286241564470 IErMin= 7 ErrMin= 2.97D-07
|
|
ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 2.64D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.149D-04 0.276D-04-0.146D-03-0.244D-02 0.408D-01-0.285D+00
|
|
Coeff-Com: 0.125D+01
|
|
Coeff: -0.149D-04 0.276D-04-0.146D-03-0.244D-02 0.408D-01-0.285D+00
|
|
Coeff: 0.125D+01
|
|
Gap= 0.449 Goal= None Shift= 0.000
|
|
RMSDP=1.96D-07 MaxDP=2.31D-06 DE=-5.79D-10 OVMax= 1.01D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -76.8286241564516 Delta-E= -0.000000000005 Rises=F Damp=F
|
|
DIIS: error= 6.76D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -76.8286241564516 IErMin= 8 ErrMin= 6.76D-08
|
|
ErrMax= 6.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-14 BMatP= 1.98D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.284D-05-0.561D-05 0.446D-04 0.501D-03-0.929D-02 0.693D-01
|
|
Coeff-Com: -0.376D+00 0.132D+01
|
|
Coeff: 0.284D-05-0.561D-05 0.446D-04 0.501D-03-0.929D-02 0.693D-01
|
|
Coeff: -0.376D+00 0.132D+01
|
|
Gap= 0.449 Goal= None Shift= 0.000
|
|
RMSDP=2.10D-08 MaxDP=3.70D-07 DE=-4.65D-12 OVMax= 1.92D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -76.8286241564516 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 8.37D-09 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 8 EnMin= -76.8286241564516 IErMin= 9 ErrMin= 8.37D-09
|
|
ErrMax= 8.37D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 4.51D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.512D-06 0.123D-05-0.118D-04-0.397D-04 0.119D-02-0.100D-01
|
|
Coeff-Com: 0.598D-01-0.339D+00 0.129D+01
|
|
Coeff: -0.512D-06 0.123D-05-0.118D-04-0.397D-04 0.119D-02-0.100D-01
|
|
Coeff: 0.598D-01-0.339D+00 0.129D+01
|
|
Gap= 0.449 Goal= None Shift= 0.000
|
|
RMSDP=2.00D-09 MaxDP=3.56D-08 DE= 2.84D-14 OVMax= 3.18D-08
|
|
|
|
SCF Done: E(ROHF) = -76.8286241565 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.20D-08 -V/T= 2.0015
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.671473460336D+01 PE=-2.284270531244D+02 EE= 5.004778834731D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 17:56:44 2019, MaxMem= 13421772800 cpu: 9.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.13D-04
|
|
Largest core mixing into a valence orbital is 4.53D-05
|
|
Largest valence mixing into a core orbital is 1.13D-04
|
|
Largest core mixing into a valence orbital is 4.53D-05
|
|
Range of M.O.s used for correlation: 3 64
|
|
NBasis= 64 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 62 NOA= 5 NOB= 5 NVA= 57 NVB= 57
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.56112061D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.56112061D+02
|
|
|
|
Singles contribution to E2= -0.2045050917D-16
|
|
Leave Link 801 at Thu Apr 4 17:56:44 2019, MaxMem= 13421772800 cpu: 4.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 5 LenV= 13421516530
|
|
LASXX= 74846 LTotXX= 74846 LenRXX= 155159
|
|
LTotAB= 80313 MaxLAS= 396800 LenRXY= 0
|
|
NonZer= 230005 LenScr= 720896 LnRSAI= 396800
|
|
LnScr1= 1179648 LExtra= 0 Total= 2452503
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 5 LenV= 13421516530
|
|
LASXX= 74846 LTotXX= 74846 LenRXX= 142455
|
|
LTotAB= 67609 MaxLAS= 396800 LenRXY= 0
|
|
NonZer= 217301 LenScr= 720896 LnRSAI= 396800
|
|
LnScr1= 1179648 LExtra= 0 Total= 2439799
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1372246193D-01 E2= -0.3157750879D-01
|
|
alpha-beta T2 = 0.8270328164D-01 E2= -0.1990005621D+00
|
|
beta-beta T2 = 0.1372246193D-01 E2= -0.3157750879D-01
|
|
ANorm= 0.1053635708D+01
|
|
E2 = -0.2621555797D+00 EUMP2 = -0.77090779736130D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.76828624156D+02 E(PMP2)= -0.77090779736D+02
|
|
Leave Link 804 at Thu Apr 4 17:56:45 2019, MaxMem= 13421772800 cpu: 6.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2993450.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= 0.19435297D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 6.9753515D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2553680828
|
|
E3= -0.12467393D-01 EROMP3= -0.77103247130D+02
|
|
E4(SDQ)= -0.29989955D-02 ROMP4(SDQ)= -0.77106246125D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.25518768 E(Corr)= -77.083811833
|
|
NORM(A)= 0.10503078D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.3036020D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2588056736
|
|
DE(Corr)= -0.26749281 E(CORR)= -77.096116966 Delta=-1.23D-02
|
|
NORM(A)= 0.10515446D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.6112399D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2718235729
|
|
DE(Corr)= -0.26971732 E(CORR)= -77.098341475 Delta=-2.22D-03
|
|
NORM(A)= 0.10585316D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.0471491D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2779449059
|
|
DE(Corr)= -0.27485364 E(CORR)= -77.103477792 Delta=-5.14D-03
|
|
NORM(A)= 0.10637180D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.2421514D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2784955388
|
|
DE(Corr)= -0.27816759 E(CORR)= -77.106791747 Delta=-3.31D-03
|
|
NORM(A)= 0.10644125D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.2967368D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2783854458
|
|
DE(Corr)= -0.27841674 E(CORR)= -77.107040894 Delta=-2.49D-04
|
|
NORM(A)= 0.10643694D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 7.8401884D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2783786266
|
|
DE(Corr)= -0.27838131 E(CORR)= -77.107005470 Delta= 3.54D-05
|
|
NORM(A)= 0.10643673D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.0893372D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2783822380
|
|
DE(Corr)= -0.27838230 E(CORR)= -77.107006456 Delta=-9.87D-07
|
|
NORM(A)= 0.10643687D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 6.7936641D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2783817461
|
|
DE(Corr)= -0.27838159 E(CORR)= -77.107005742 Delta= 7.15D-07
|
|
NORM(A)= 0.10643687D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.0110853D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2783818128
|
|
DE(Corr)= -0.27838181 E(CORR)= -77.107005964 Delta=-2.22D-07
|
|
NORM(A)= 0.10643687D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 5.9824416D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2783818218
|
|
DE(Corr)= -0.27838181 E(CORR)= -77.107005964 Delta= 3.83D-10
|
|
NORM(A)= 0.10643687D+01
|
|
CI/CC converged in 11 iterations to DelEn= 3.83D-10 Conv= 1.00D-07 ErrA1= 5.98D-06 Conv= 1.00D-05
|
|
Largest amplitude= 7.05D-02
|
|
Time for triples= 4852.16 seconds.
|
|
T4(CCSD)= -0.12567995D-01
|
|
T5(CCSD)= 0.42444479D-03
|
|
CCSD(T)= -0.77119149514D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 18:00:27 2019, MaxMem= 13421772800 cpu: 5149.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
|
|
Virtual (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU)
|
|
(SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU)
|
|
(DLTG) (DLTG) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTU)
|
|
(DLTU) (SGU) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG)
|
|
(PIG) (SGG) (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG)
|
|
(SGU) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG)
|
|
(PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG)
|
|
(SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -11.25222 -11.24841 -1.03518 -0.76767 -0.68095
|
|
Alpha occ. eigenvalues -- -0.41197 -0.41197
|
|
Alpha virt. eigenvalues -- 0.03752 0.03987 0.10843 0.10843 0.12015
|
|
Alpha virt. eigenvalues -- 0.12015 0.13056 0.13895 0.17781 0.23241
|
|
Alpha virt. eigenvalues -- 0.23241 0.26000 0.33426 0.35878 0.39026
|
|
Alpha virt. eigenvalues -- 0.39026 0.42785 0.42785 0.48951 0.48951
|
|
Alpha virt. eigenvalues -- 0.53380 0.54182 0.57483 0.59708 0.59708
|
|
Alpha virt. eigenvalues -- 0.67696 0.77166 0.77166 0.83358 0.85088
|
|
Alpha virt. eigenvalues -- 0.85088 0.86382 0.86382 0.99190 1.18763
|
|
Alpha virt. eigenvalues -- 1.18763 1.25391 1.40104 1.55978 1.55978
|
|
Alpha virt. eigenvalues -- 1.65023 1.65288 1.65288 1.67781 1.90457
|
|
Alpha virt. eigenvalues -- 1.90457 1.94128 1.94128 2.16301 2.16301
|
|
Alpha virt. eigenvalues -- 2.49190 2.58121 2.64039 2.79799 2.79799
|
|
Alpha virt. eigenvalues -- 3.88742 4.06302
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -11.25222 -11.24841 -1.03518 -0.76767 -0.68095
|
|
1 1 C 1S 0.70480 0.70593 -0.16722 0.10614 -0.00470
|
|
2 2S 0.01380 0.01582 0.31679 -0.21452 0.01104
|
|
3 3S -0.00697 -0.04956 0.27391 -0.28684 -0.15276
|
|
4 4S -0.00483 -0.03315 -0.00153 0.48750 -0.02773
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00065 -0.00007 -0.16448 -0.20222 0.38061
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00125 0.02366 0.01715 0.18482 -0.02559
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00212 0.00855 0.00935 -0.11334 -0.01283
|
|
14 8D 0 0.00171 0.00138 0.02152 -0.00882 0.00465
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00309 -0.00525 -0.01312 0.00542 0.02413
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.70480 -0.70593 -0.16722 -0.10614 -0.00470
|
|
25 2S 0.01380 -0.01582 0.31679 0.21452 0.01104
|
|
26 3S -0.00697 0.04956 0.27391 0.28684 -0.15276
|
|
27 4S -0.00483 0.03315 -0.00153 -0.48750 -0.02773
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00065 -0.00007 0.16448 -0.20222 -0.38061
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00125 0.02366 -0.01715 0.18482 0.02559
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00212 0.00855 -0.00935 -0.11334 0.01283
|
|
37 8D 0 0.00171 -0.00138 0.02152 0.00882 0.00465
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00309 0.00525 -0.01312 -0.00542 0.02413
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.00080 0.00055 0.09189 0.29903 0.29494
|
|
48 2S 0.00843 0.00084 -0.05251 0.30905 0.27577
|
|
49 3S 0.00203 0.00330 0.00285 -0.03778 0.01404
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ -0.00102 0.00069 0.01647 0.02733 0.02010
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00146 0.00074 -0.02572 0.07381 0.08558
|
|
56 4 H 1S -0.00080 -0.00055 0.09189 -0.29903 0.29494
|
|
57 2S 0.00843 -0.00084 -0.05251 -0.30905 0.27577
|
|
58 3S 0.00203 -0.00330 0.00285 0.03778 0.01404
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00102 0.00069 -0.01647 0.02733 -0.02010
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ -0.00146 0.00074 0.02572 0.07381 -0.08558
|
|
6 7 8 9 10
|
|
(PIU)--O (PIU)--O (SGG)--V (SGU)--V (PIG)--V
|
|
Eigenvalues -- -0.41197 -0.41197 0.03752 0.03987 0.10843
|
|
1 1 C 1S 0.00000 0.00000 -0.01964 0.00981 0.00000
|
|
2 2S 0.00000 0.00000 0.00209 -0.05454 0.00000
|
|
3 3S 0.00000 0.00000 0.31754 1.31002 0.00000
|
|
4 4S 0.00000 0.00000 2.37517 14.09034 0.00000
|
|
5 5PX 0.00000 0.40646 0.00000 0.00000 0.00000
|
|
6 5PY 0.40646 0.00000 0.00000 0.00000 0.14524
|
|
7 5PZ 0.00000 0.00000 0.03182 -0.02749 0.00000
|
|
8 6PX 0.00000 0.24960 0.00000 0.00000 0.00000
|
|
9 6PY 0.24960 0.00000 0.00000 0.00000 -0.02715
|
|
10 6PZ 0.00000 0.00000 0.24302 -1.11014 0.00000
|
|
11 7PX 0.00000 0.02233 0.00000 0.00000 0.00000
|
|
12 7PY 0.02233 0.00000 0.00000 0.00000 2.08531
|
|
13 7PZ 0.00000 0.00000 1.14956 -6.09275 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00297 0.01215 0.00000
|
|
15 8D+1 0.00000 -0.03300 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.03300 0.00000 0.00000 0.00000 0.02652
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.16604 0.16930 0.00000
|
|
20 9D+1 0.00000 0.00300 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00300 0.00000 0.00000 0.00000 0.13005
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 -0.01964 -0.00981 0.00000
|
|
25 2S 0.00000 0.00000 0.00209 0.05454 0.00000
|
|
26 3S 0.00000 0.00000 0.31754 -1.31002 0.00000
|
|
27 4S 0.00000 0.00000 2.37517 -14.09034 0.00000
|
|
28 5PX 0.00000 0.40646 0.00000 0.00000 0.00000
|
|
29 5PY 0.40646 0.00000 0.00000 0.00000 -0.14524
|
|
30 5PZ 0.00000 0.00000 -0.03182 -0.02749 0.00000
|
|
31 6PX 0.00000 0.24960 0.00000 0.00000 0.00000
|
|
32 6PY 0.24960 0.00000 0.00000 0.00000 0.02715
|
|
33 6PZ 0.00000 0.00000 -0.24302 -1.11014 0.00000
|
|
34 7PX 0.00000 0.02233 0.00000 0.00000 0.00000
|
|
35 7PY 0.02233 0.00000 0.00000 0.00000 -2.08531
|
|
36 7PZ 0.00000 0.00000 -1.14956 -6.09275 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00297 -0.01215 0.00000
|
|
38 8D+1 0.00000 0.03300 0.00000 0.00000 0.00000
|
|
39 8D-1 0.03300 0.00000 0.00000 0.00000 0.02652
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.16604 -0.16930 0.00000
|
|
43 9D+1 0.00000 -0.00300 0.00000 0.00000 0.00000
|
|
44 9D-1 -0.00300 0.00000 0.00000 0.00000 0.13005
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.01832 0.01110 0.00000
|
|
48 2S 0.00000 0.00000 -0.95023 -0.40192 0.00000
|
|
49 3S 0.00000 0.00000 -2.25162 -5.94074 0.00000
|
|
50 4PX 0.00000 0.01756 0.00000 0.00000 0.00000
|
|
51 4PY 0.01756 0.00000 0.00000 0.00000 -0.01871
|
|
52 4PZ 0.00000 0.00000 0.00349 0.00630 0.00000
|
|
53 5PX 0.00000 -0.00310 0.00000 0.00000 0.00000
|
|
54 5PY -0.00310 0.00000 0.00000 0.00000 0.09326
|
|
55 5PZ 0.00000 0.00000 -0.17983 -0.04666 0.00000
|
|
56 4 H 1S 0.00000 0.00000 0.01832 -0.01110 0.00000
|
|
57 2S 0.00000 0.00000 -0.95023 0.40192 0.00000
|
|
58 3S 0.00000 0.00000 -2.25162 5.94074 0.00000
|
|
59 4PX 0.00000 0.01756 0.00000 0.00000 0.00000
|
|
60 4PY 0.01756 0.00000 0.00000 0.00000 0.01871
|
|
61 4PZ 0.00000 0.00000 -0.00349 0.00630 0.00000
|
|
62 5PX 0.00000 -0.00310 0.00000 0.00000 0.00000
|
|
63 5PY -0.00310 0.00000 0.00000 0.00000 -0.09326
|
|
64 5PZ 0.00000 0.00000 0.17983 -0.04666 0.00000
|
|
11 12 13 14 15
|
|
(PIG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 0.10843 0.12015 0.12015 0.13056 0.13895
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.00535 -0.04557
|
|
2 2S 0.00000 0.00000 0.00000 0.00487 0.03341
|
|
3 3S 0.00000 0.00000 0.00000 0.91904 3.22121
|
|
4 4S 0.00000 0.00000 0.00000 1.55933 36.00182
|
|
5 5PX 0.14524 0.00000 -0.09937 0.00000 0.00000
|
|
6 5PY 0.00000 -0.09937 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.09451 0.04967
|
|
8 6PX -0.02715 0.00000 -0.21906 0.00000 0.00000
|
|
9 6PY 0.00000 -0.21906 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.37293 -2.31834
|
|
11 7PX 2.08531 0.00000 0.61965 0.00000 0.00000
|
|
12 7PY 0.00000 0.61965 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 2.75869 -13.88688
|
|
14 8D 0 0.00000 0.00000 0.00000 0.02880 0.02003
|
|
15 8D+1 0.02652 0.00000 0.00805 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00805 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.16609 0.39627
|
|
20 9D+1 0.13005 0.00000 0.01964 0.00000 0.00000
|
|
21 9D-1 0.00000 0.01964 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 -0.00535 0.04557
|
|
25 2S 0.00000 0.00000 0.00000 0.00487 -0.03341
|
|
26 3S 0.00000 0.00000 0.00000 0.91904 -3.22121
|
|
27 4S 0.00000 0.00000 0.00000 1.55933 -36.00182
|
|
28 5PX -0.14524 0.00000 -0.09937 0.00000 0.00000
|
|
29 5PY 0.00000 -0.09937 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.09451 0.04967
|
|
31 6PX 0.02715 0.00000 -0.21906 0.00000 0.00000
|
|
32 6PY 0.00000 -0.21906 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.37293 -2.31834
|
|
34 7PX -2.08531 0.00000 0.61965 0.00000 0.00000
|
|
35 7PY 0.00000 0.61965 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -2.75869 -13.88688
|
|
37 8D 0 0.00000 0.00000 0.00000 0.02880 -0.02003
|
|
38 8D+1 0.02652 0.00000 -0.00805 0.00000 0.00000
|
|
39 8D-1 0.00000 -0.00805 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 -0.16609 -0.39627
|
|
43 9D+1 0.13005 0.00000 -0.01964 0.00000 0.00000
|
|
44 9D-1 0.00000 -0.01964 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 0.03912 0.01039
|
|
48 2S 0.00000 0.00000 0.00000 -0.92976 -0.60855
|
|
49 3S 0.00000 0.00000 0.00000 -1.15272 -9.36676
|
|
50 4PX -0.01871 0.00000 0.00660 0.00000 0.00000
|
|
51 4PY 0.00000 0.00660 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 -0.02859 -0.00983
|
|
53 5PX 0.09326 0.00000 -0.04579 0.00000 0.00000
|
|
54 5PY 0.00000 -0.04579 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 -0.29242 -0.14469
|
|
56 4 H 1S 0.00000 0.00000 0.00000 0.03912 -0.01039
|
|
57 2S 0.00000 0.00000 0.00000 -0.92976 0.60855
|
|
58 3S 0.00000 0.00000 0.00000 -1.15272 9.36676
|
|
59 4PX 0.01871 0.00000 0.00660 0.00000 0.00000
|
|
60 4PY 0.00000 0.00660 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 0.00000 0.02859 -0.00983
|
|
62 5PX -0.09326 0.00000 -0.04579 0.00000 0.00000
|
|
63 5PY 0.00000 -0.04579 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 0.00000 0.00000 0.29242 -0.14469
|
|
16 17 18 19 20
|
|
(SGG)--V (PIG)--V (PIG)--V (SGU)--V (SGU)--V
|
|
Eigenvalues -- 0.17781 0.23241 0.23241 0.26000 0.33426
|
|
1 1 C 1S 0.01877 0.00000 0.00000 -0.03601 0.05667
|
|
2 2S -0.17224 0.00000 0.00000 0.01012 -0.28387
|
|
3 3S 0.44807 0.00000 0.00000 0.12867 5.92543
|
|
4 4S 5.38252 0.00000 0.00000 36.67298 56.11206
|
|
5 5PX 0.00000 0.00000 -0.31899 0.00000 0.00000
|
|
6 5PY 0.00000 -0.31899 0.00000 0.00000 0.00000
|
|
7 5PZ -0.04627 0.00000 0.00000 -0.01051 -0.09503
|
|
8 6PX 0.00000 0.00000 -0.83557 0.00000 0.00000
|
|
9 6PY 0.00000 -0.83557 0.00000 0.00000 0.00000
|
|
10 6PZ 0.55420 0.00000 0.00000 3.20841 -4.20268
|
|
11 7PX 0.00000 0.00000 1.86227 0.00000 0.00000
|
|
12 7PY 0.00000 1.86227 0.00000 0.00000 0.00000
|
|
13 7PZ 2.64829 0.00000 0.00000 -8.90392 -17.97254
|
|
14 8D 0 -0.02765 0.00000 0.00000 -0.07590 0.06198
|
|
15 8D+1 0.00000 0.00000 -0.03731 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.03731 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.51232 0.00000 0.00000 0.32749 0.93559
|
|
20 9D+1 0.00000 0.00000 0.29496 0.00000 0.00000
|
|
21 9D-1 0.00000 0.29496 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.01877 0.00000 0.00000 0.03601 -0.05667
|
|
25 2S -0.17224 0.00000 0.00000 -0.01012 0.28387
|
|
26 3S 0.44807 0.00000 0.00000 -0.12867 -5.92543
|
|
27 4S 5.38252 0.00000 0.00000 -36.67298 -56.11206
|
|
28 5PX 0.00000 0.00000 0.31899 0.00000 0.00000
|
|
29 5PY 0.00000 0.31899 0.00000 0.00000 0.00000
|
|
30 5PZ 0.04627 0.00000 0.00000 -0.01051 -0.09503
|
|
31 6PX 0.00000 0.00000 0.83557 0.00000 0.00000
|
|
32 6PY 0.00000 0.83557 0.00000 0.00000 0.00000
|
|
33 6PZ -0.55420 0.00000 0.00000 3.20841 -4.20268
|
|
34 7PX 0.00000 0.00000 -1.86227 0.00000 0.00000
|
|
35 7PY 0.00000 -1.86227 0.00000 0.00000 0.00000
|
|
36 7PZ -2.64829 0.00000 0.00000 -8.90392 -17.97254
|
|
37 8D 0 -0.02765 0.00000 0.00000 0.07590 -0.06198
|
|
38 8D+1 0.00000 0.00000 -0.03731 0.00000 0.00000
|
|
39 8D-1 0.00000 -0.03731 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.51232 0.00000 0.00000 -0.32749 -0.93559
|
|
43 9D+1 0.00000 0.00000 0.29496 0.00000 0.00000
|
|
44 9D-1 0.00000 0.29496 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.09817 0.00000 0.00000 0.17004 -0.09263
|
|
48 2S -2.90854 0.00000 0.00000 6.24617 -0.28796
|
|
49 3S -3.17678 0.00000 0.00000 -3.06565 -9.09569
|
|
50 4PX 0.00000 0.00000 0.00954 0.00000 0.00000
|
|
51 4PY 0.00000 0.00954 0.00000 0.00000 0.00000
|
|
52 4PZ -0.01025 0.00000 0.00000 -0.01279 0.02868
|
|
53 5PX 0.00000 0.00000 0.51952 0.00000 0.00000
|
|
54 5PY 0.00000 0.51952 0.00000 0.00000 0.00000
|
|
55 5PZ -0.53837 0.00000 0.00000 1.11640 0.33492
|
|
56 4 H 1S -0.09817 0.00000 0.00000 -0.17004 0.09263
|
|
57 2S -2.90854 0.00000 0.00000 -6.24617 0.28796
|
|
58 3S -3.17678 0.00000 0.00000 3.06565 9.09569
|
|
59 4PX 0.00000 0.00000 -0.00954 0.00000 0.00000
|
|
60 4PY 0.00000 -0.00954 0.00000 0.00000 0.00000
|
|
61 4PZ 0.01025 0.00000 0.00000 -0.01279 0.02868
|
|
62 5PX 0.00000 0.00000 -0.51952 0.00000 0.00000
|
|
63 5PY 0.00000 -0.51952 0.00000 0.00000 0.00000
|
|
64 5PZ 0.53837 0.00000 0.00000 1.11640 0.33492
|
|
21 22 23 24 25
|
|
(SGG)--V (PIU)--V (PIU)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 0.35878 0.39026 0.39026 0.42785 0.42785
|
|
1 1 C 1S -0.01834 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.02119 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.43619 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.78500 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 -0.05758 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.05758 0.00000 0.00000
|
|
7 5PZ 0.25852 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -0.89051 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.89051 0.00000 0.00000
|
|
10 6PZ 0.39072 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.29115 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.29115 0.00000 0.00000
|
|
13 7PZ 2.59382 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.01263 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.05007 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.05007 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.01127 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01127
|
|
19 9D 0 -0.22470 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.53741 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.53741 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.55091 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.55091
|
|
24 2 C 1S -0.01834 0.00000 0.00000 0.00000 0.00000
|
|
25 2S 0.02119 0.00000 0.00000 0.00000 0.00000
|
|
26 3S 0.43619 0.00000 0.00000 0.00000 0.00000
|
|
27 4S 1.78500 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 -0.05758 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 -0.05758 0.00000 0.00000
|
|
30 5PZ -0.25852 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 -0.89051 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 -0.89051 0.00000 0.00000
|
|
33 6PZ -0.39072 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 -0.29115 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 -0.29115 0.00000 0.00000
|
|
36 7PZ -2.59382 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 -0.01263 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 -0.05007 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 -0.05007 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 -0.01127 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01127
|
|
42 9D 0 -0.22470 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.53741 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.53741 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.55091 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.55091
|
|
47 3 H 1S -0.10072 0.00000 0.00000 0.00000 0.00000
|
|
48 2S -1.18342 0.00000 0.00000 0.00000 0.00000
|
|
49 3S -1.00327 0.00000 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 -0.01074 0.00000 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 -0.01074 0.00000 0.00000
|
|
52 4PZ -0.01524 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 1.64587 0.00000 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 1.64587 0.00000 0.00000
|
|
55 5PZ 0.60942 0.00000 0.00000 0.00000 0.00000
|
|
56 4 H 1S -0.10072 0.00000 0.00000 0.00000 0.00000
|
|
57 2S -1.18342 0.00000 0.00000 0.00000 0.00000
|
|
58 3S -1.00327 0.00000 0.00000 0.00000 0.00000
|
|
59 4PX 0.00000 -0.01074 0.00000 0.00000 0.00000
|
|
60 4PY 0.00000 0.00000 -0.01074 0.00000 0.00000
|
|
61 4PZ 0.01524 0.00000 0.00000 0.00000 0.00000
|
|
62 5PX 0.00000 1.64587 0.00000 0.00000 0.00000
|
|
63 5PY 0.00000 0.00000 1.64587 0.00000 0.00000
|
|
64 5PZ -0.60942 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGG)--V
|
|
Eigenvalues -- 0.48951 0.48951 0.53380 0.54182 0.57483
|
|
1 1 C 1S 0.00000 0.00000 -0.09750 0.03933 0.03791
|
|
2 2S 0.00000 0.00000 -0.06329 -0.11224 0.06873
|
|
3 3S 0.00000 0.00000 0.78860 -3.43123 -9.85664
|
|
4 4S 0.00000 0.00000 5.31651 19.88496 -2.03671
|
|
5 5PX 0.00000 0.24119 0.00000 0.00000 0.00000
|
|
6 5PY 0.24119 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.00876 0.11115 -0.11645
|
|
8 6PX 0.00000 -2.63471 0.00000 0.00000 0.00000
|
|
9 6PY -2.63471 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.79545 10.64936 -4.50492
|
|
11 7PX 0.00000 1.55435 0.00000 0.00000 0.00000
|
|
12 7PY 1.55435 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 2.50538 -3.01690 -0.71580
|
|
14 8D 0 0.00000 0.00000 0.02556 -0.03574 -0.02625
|
|
15 8D+1 0.00000 -0.02862 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.02862 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 1.64572 0.33597 0.87990
|
|
20 9D+1 0.00000 3.59429 0.00000 0.00000 0.00000
|
|
21 9D-1 3.59429 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 -0.09750 -0.03933 0.03791
|
|
25 2S 0.00000 0.00000 -0.06329 0.11224 0.06873
|
|
26 3S 0.00000 0.00000 0.78860 3.43123 -9.85664
|
|
27 4S 0.00000 0.00000 5.31651 -19.88496 -2.03671
|
|
28 5PX 0.00000 -0.24119 0.00000 0.00000 0.00000
|
|
29 5PY -0.24119 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00876 0.11115 0.11645
|
|
31 6PX 0.00000 2.63471 0.00000 0.00000 0.00000
|
|
32 6PY 2.63471 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.79545 10.64936 4.50492
|
|
34 7PX 0.00000 -1.55435 0.00000 0.00000 0.00000
|
|
35 7PY -1.55435 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -2.50538 -3.01690 0.71580
|
|
37 8D 0 0.00000 0.00000 0.02556 0.03574 -0.02625
|
|
38 8D+1 0.00000 -0.02862 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.02862 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 1.64572 -0.33597 0.87990
|
|
43 9D+1 0.00000 3.59429 0.00000 0.00000 0.00000
|
|
44 9D-1 3.59429 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.06009 -0.23797 0.00158
|
|
48 2S 0.00000 0.00000 -5.08307 13.12898 9.89687
|
|
49 3S 0.00000 0.00000 -2.42295 -0.01841 0.87425
|
|
50 4PX 0.00000 -0.00255 0.00000 0.00000 0.00000
|
|
51 4PY -0.00255 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00522 -0.00107 0.02119
|
|
53 5PX 0.00000 3.11345 0.00000 0.00000 0.00000
|
|
54 5PY 3.11345 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 -0.32166 3.40201 4.70547
|
|
56 4 H 1S 0.00000 0.00000 0.06009 0.23797 0.00158
|
|
57 2S 0.00000 0.00000 -5.08307 -13.12898 9.89687
|
|
58 3S 0.00000 0.00000 -2.42295 0.01841 0.87425
|
|
59 4PX 0.00000 0.00255 0.00000 0.00000 0.00000
|
|
60 4PY 0.00255 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 -0.00522 -0.00107 -0.02119
|
|
62 5PX 0.00000 -3.11345 0.00000 0.00000 0.00000
|
|
63 5PY -3.11345 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 0.00000 0.32166 3.40201 -4.70547
|
|
31 32 33 34 35
|
|
(DLTU)-- (DLTU)-- (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.59708 0.59708 0.67696 0.77166 0.77166
|
|
1 1 C 1S 0.00000 0.00000 -0.03468 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.17743 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -9.28592 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 40.07993 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.48085 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.48085
|
|
7 5PZ 0.00000 0.00000 -0.01788 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 2.13292 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 2.13292
|
|
10 6PZ 0.00000 0.00000 19.74438 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.11373 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.11373
|
|
13 7PZ 0.00000 0.00000 -10.17970 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.13839 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.04912 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.04912
|
|
17 8D+2 -0.05021 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.05021 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -2.12185 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 1.55502 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 1.55502
|
|
22 9D+2 1.28154 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 1.28154 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.03468 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -0.17743 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 9.28592 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 -40.07993 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 -0.48085 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.48085
|
|
30 5PZ 0.00000 0.00000 -0.01788 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 2.13292 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 2.13292
|
|
33 6PZ 0.00000 0.00000 19.74438 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 -0.11373 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.11373
|
|
36 7PZ 0.00000 0.00000 -10.17970 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.13839 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 -0.04912 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.04912
|
|
40 8D+2 0.05021 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.05021 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 2.12185 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 -1.55502 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 -1.55502
|
|
45 9D+2 -1.28154 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 -1.28154 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.13069 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 20.57299 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -3.89042 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 -0.01103 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 -0.01103
|
|
52 4PZ 0.00000 0.00000 -0.07437 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 -1.78178 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 -1.78178
|
|
55 5PZ 0.00000 0.00000 8.28612 0.00000 0.00000
|
|
56 4 H 1S 0.00000 0.00000 -0.13069 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -20.57299 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 3.89042 0.00000 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 -0.01103 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 -0.01103
|
|
61 4PZ 0.00000 0.00000 -0.07437 0.00000 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 -1.78178 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 -1.78178
|
|
64 5PZ 0.00000 0.00000 8.28612 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(SGU)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.83358 0.85088 0.85088 0.86382 0.86382
|
|
1 1 C 1S -0.17252 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.11581 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 32.15944 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 34.04017 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.48037 0.00000 0.54054 0.00000
|
|
6 5PY 0.00000 0.00000 0.48037 0.00000 0.54054
|
|
7 5PZ 0.07900 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.93222 0.00000 6.94460 0.00000
|
|
9 6PY 0.00000 0.00000 0.93222 0.00000 6.94460
|
|
10 6PZ -28.52193 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.23500 0.00000 -0.10753 0.00000
|
|
12 7PY 0.00000 0.00000 0.23500 0.00000 -0.10753
|
|
13 7PZ -10.89664 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.16098 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.05823 0.00000 0.16196 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.05823 0.00000 0.16196
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 4.37512 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 1.64848 0.00000 -6.79548 0.00000
|
|
21 9D-1 0.00000 0.00000 1.64848 0.00000 -6.79548
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.17252 0.00000 0.00000 0.00000 0.00000
|
|
25 2S 0.11581 0.00000 0.00000 0.00000 0.00000
|
|
26 3S -32.15944 0.00000 0.00000 0.00000 0.00000
|
|
27 4S -34.04017 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.48037 0.00000 -0.54054 0.00000
|
|
29 5PY 0.00000 0.00000 0.48037 0.00000 -0.54054
|
|
30 5PZ 0.07900 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.93222 0.00000 -6.94460 0.00000
|
|
32 6PY 0.00000 0.00000 0.93222 0.00000 -6.94460
|
|
33 6PZ -28.52193 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.23500 0.00000 0.10753 0.00000
|
|
35 7PY 0.00000 0.00000 0.23500 0.00000 0.10753
|
|
36 7PZ -10.89664 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 -0.16098 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.05823 0.00000 0.16196 0.00000
|
|
39 8D-1 0.00000 0.00000 0.05823 0.00000 0.16196
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -4.37512 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 -1.64848 0.00000 -6.79548 0.00000
|
|
44 9D-1 0.00000 0.00000 -1.64848 0.00000 -6.79548
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.18287 0.00000 0.00000 0.00000 0.00000
|
|
48 2S -14.35006 0.00000 0.00000 0.00000 0.00000
|
|
49 3S -5.25451 0.00000 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.08185 0.00000 -0.05179 0.00000
|
|
51 4PY 0.00000 0.00000 0.08185 0.00000 -0.05179
|
|
52 4PZ 0.02305 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 -1.54263 0.00000 -3.17010 0.00000
|
|
54 5PY 0.00000 0.00000 -1.54263 0.00000 -3.17010
|
|
55 5PZ -4.89372 0.00000 0.00000 0.00000 0.00000
|
|
56 4 H 1S -0.18287 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 14.35006 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 5.25451 0.00000 0.00000 0.00000 0.00000
|
|
59 4PX 0.00000 0.08185 0.00000 0.05179 0.00000
|
|
60 4PY 0.00000 0.00000 0.08185 0.00000 0.05179
|
|
61 4PZ 0.02305 0.00000 0.00000 0.00000 0.00000
|
|
62 5PX 0.00000 -1.54263 0.00000 3.17010 0.00000
|
|
63 5PY 0.00000 0.00000 -1.54263 0.00000 3.17010
|
|
64 5PZ -4.89372 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(SGG)--V (PIG)--V (PIG)--V (SGU)--V (SGG)--V
|
|
Eigenvalues -- 0.99190 1.18763 1.18763 1.25391 1.40104
|
|
1 1 C 1S 0.03942 0.00000 0.00000 -0.06944 0.01805
|
|
2 2S -0.27857 0.00000 0.00000 0.00632 0.39476
|
|
3 3S 4.43044 0.00000 0.00000 -2.07352 10.48596
|
|
4 4S 1.01082 0.00000 0.00000 2.93991 0.85585
|
|
5 5PX 0.00000 -0.48147 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.48147 0.00000 0.00000
|
|
7 5PZ -0.36815 0.00000 0.00000 -0.65282 -0.53810
|
|
8 6PX 0.00000 11.89524 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 11.89524 0.00000 0.00000
|
|
10 6PZ 2.71050 0.00000 0.00000 6.95629 7.22510
|
|
11 7PX 0.00000 -0.73072 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.73072 0.00000 0.00000
|
|
13 7PZ 1.54251 0.00000 0.00000 0.54203 0.56582
|
|
14 8D 0 0.24941 0.00000 0.00000 -0.48105 0.03780
|
|
15 8D+1 0.00000 -0.13167 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.13167 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -1.08192 0.00000 0.00000 0.96383 -1.49990
|
|
20 9D+1 0.00000 -8.18100 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -8.18100 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.03942 0.00000 0.00000 0.06944 0.01805
|
|
25 2S -0.27857 0.00000 0.00000 -0.00632 0.39476
|
|
26 3S 4.43044 0.00000 0.00000 2.07352 10.48596
|
|
27 4S 1.01082 0.00000 0.00000 -2.93991 0.85585
|
|
28 5PX 0.00000 0.48147 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.48147 0.00000 0.00000
|
|
30 5PZ 0.36815 0.00000 0.00000 -0.65282 0.53810
|
|
31 6PX 0.00000 -11.89524 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 -11.89524 0.00000 0.00000
|
|
33 6PZ -2.71050 0.00000 0.00000 6.95629 -7.22510
|
|
34 7PX 0.00000 0.73072 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.73072 0.00000 0.00000
|
|
36 7PZ -1.54251 0.00000 0.00000 0.54203 -0.56582
|
|
37 8D 0 0.24941 0.00000 0.00000 0.48105 0.03780
|
|
38 8D+1 0.00000 -0.13167 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 -0.13167 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -1.08192 0.00000 0.00000 -0.96383 -1.49990
|
|
43 9D+1 0.00000 -8.18100 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 -8.18100 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.65375 0.00000 0.00000 0.20615 -0.81806
|
|
48 2S -4.36970 0.00000 0.00000 6.95465 -9.30903
|
|
49 3S -0.51931 0.00000 0.00000 0.83469 -0.31751
|
|
50 4PX 0.00000 0.10217 0.00000 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.10217 0.00000 0.00000
|
|
52 4PZ -0.26405 0.00000 0.00000 0.04974 0.01210
|
|
53 5PX 0.00000 -2.88694 0.00000 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 -2.88694 0.00000 0.00000
|
|
55 5PZ -1.21392 0.00000 0.00000 1.21958 -3.80249
|
|
56 4 H 1S 0.65375 0.00000 0.00000 -0.20615 -0.81806
|
|
57 2S -4.36970 0.00000 0.00000 -6.95465 -9.30903
|
|
58 3S -0.51931 0.00000 0.00000 -0.83469 -0.31751
|
|
59 4PX 0.00000 -0.10217 0.00000 0.00000 0.00000
|
|
60 4PY 0.00000 0.00000 -0.10217 0.00000 0.00000
|
|
61 4PZ 0.26405 0.00000 0.00000 0.04974 -0.01210
|
|
62 5PX 0.00000 2.88694 0.00000 0.00000 0.00000
|
|
63 5PY 0.00000 0.00000 2.88694 0.00000 0.00000
|
|
64 5PZ 1.21392 0.00000 0.00000 1.21958 3.80249
|
|
46 47 48 49 50
|
|
(DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 1.55978 1.55978 1.65023 1.65288 1.65288
|
|
1 1 C 1S 0.00000 0.00000 0.05995 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.02671 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -23.88797 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 4.28014 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.13624 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.13624
|
|
7 5PZ 0.00000 0.00000 0.50357 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 1.25724 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 1.25724
|
|
10 6PZ 0.00000 0.00000 26.87295 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.02866 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.02866
|
|
13 7PZ 0.00000 0.00000 0.35071 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.63550 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.57980 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.57980
|
|
17 8D+2 0.75248 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.75248 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -1.32176 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 1.52511 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 1.52511
|
|
22 9D+2 -0.34073 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 -0.34073 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 -0.05995 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 0.02671 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 23.88797 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 -4.28014 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 -0.13624 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.13624
|
|
30 5PZ 0.00000 0.00000 0.50357 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 1.25724 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 1.25724
|
|
33 6PZ 0.00000 0.00000 26.87295 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 -0.02866 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.02866
|
|
36 7PZ 0.00000 0.00000 0.35071 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.63550 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.57980 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.57980
|
|
40 8D+2 0.75248 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.75248 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 1.32176 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 -1.52511 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 -1.52511
|
|
45 9D+2 -0.34073 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 -0.34073 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 1.15168 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 17.70988 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.74983 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 -0.40323 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 -0.40323
|
|
52 4PZ 0.00000 0.00000 -0.49253 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 -1.04149 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 -1.04149
|
|
55 5PZ 0.00000 0.00000 5.29466 0.00000 0.00000
|
|
56 4 H 1S 0.00000 0.00000 -1.15168 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -17.70988 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 -0.74983 0.00000 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 -0.40323 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 -0.40323
|
|
61 4PZ 0.00000 0.00000 -0.49253 0.00000 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 -1.04149 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 -1.04149
|
|
64 5PZ 0.00000 0.00000 5.29466 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(SGG)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V
|
|
Eigenvalues -- 1.67781 1.90457 1.90457 1.94128 1.94128
|
|
1 1 C 1S 0.09317 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 1.36074 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -5.76150 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -3.88692 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.54022 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.54022
|
|
7 5PZ 0.14718 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 7.91198 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 7.91198
|
|
10 6PZ -2.64083 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.14168 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.14168
|
|
13 7PZ -1.84756 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.38247 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.52055 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.52055
|
|
17 8D+2 0.00000 0.91757 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.91757 0.00000 0.00000
|
|
19 9D 0 -1.57479 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -6.02742 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -6.02742
|
|
22 9D+2 0.00000 -0.58770 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.58770 0.00000 0.00000
|
|
24 2 C 1S 0.09317 0.00000 0.00000 0.00000 0.00000
|
|
25 2S 1.36074 0.00000 0.00000 0.00000 0.00000
|
|
26 3S -5.76150 0.00000 0.00000 0.00000 0.00000
|
|
27 4S -3.88692 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.54022 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.54022
|
|
30 5PZ -0.14718 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 -7.91198 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 -7.91198
|
|
33 6PZ 2.64083 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 -0.14168 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.14168
|
|
36 7PZ 1.84756 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.38247 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.52055 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.52055
|
|
40 8D+2 0.00000 -0.91757 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 -0.91757 0.00000 0.00000
|
|
42 9D 0 -1.57479 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 -6.02742 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 -6.02742
|
|
45 9D+2 0.00000 0.58770 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.58770 0.00000 0.00000
|
|
47 3 H 1S 0.34624 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 7.64636 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 1.63741 0.00000 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 -0.65989 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 -0.65989
|
|
52 4PZ 0.23698 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 -1.87550 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 -1.87550
|
|
55 5PZ 1.58499 0.00000 0.00000 0.00000 0.00000
|
|
56 4 H 1S 0.34624 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 7.64636 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 1.63741 0.00000 0.00000 0.00000 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 0.65989 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.65989
|
|
61 4PZ -0.23698 0.00000 0.00000 0.00000 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 1.87550 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 1.87550
|
|
64 5PZ -1.58499 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(PIU)--V (PIU)--V (SGU)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 2.16301 2.16301 2.49190 2.58121 2.64039
|
|
1 1 C 1S 0.00000 0.00000 -0.26505 0.11323 -0.07050
|
|
2 2S 0.00000 0.00000 -2.78621 1.74277 -0.81893
|
|
3 3S 0.00000 0.00000 51.03284 -1.83922 9.86879
|
|
4 4S 0.00000 0.00000 33.20488 -1.12213 17.22282
|
|
5 5PX -0.34165 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.34165 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.13291 0.47356 -1.14734
|
|
8 6PX 0.30027 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.30027 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -32.59465 0.03529 -3.54608
|
|
11 7PX 0.07329 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.07329 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -9.51979 -0.06840 -4.91361
|
|
14 8D 0 0.00000 0.00000 0.43335 -0.01372 0.13621
|
|
15 8D+1 -0.54869 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.54869 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 5.49633 -1.07473 0.98426
|
|
20 9D+1 0.27046 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.27046 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.26505 0.11323 0.07050
|
|
25 2S 0.00000 0.00000 2.78621 1.74277 0.81893
|
|
26 3S 0.00000 0.00000 -51.03284 -1.83922 -9.86879
|
|
27 4S 0.00000 0.00000 -33.20488 -1.12213 -17.22282
|
|
28 5PX -0.34165 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 -0.34165 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.13291 -0.47356 -1.14734
|
|
31 6PX 0.30027 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.30027 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -32.59465 -0.03529 -3.54608
|
|
34 7PX 0.07329 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.07329 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -9.51979 0.06840 -4.91361
|
|
37 8D 0 0.00000 0.00000 -0.43335 -0.01372 -0.13621
|
|
38 8D+1 0.54869 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.54869 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 -5.49633 -1.07473 -0.98426
|
|
43 9D+1 -0.27046 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 -0.27046 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.54734 -0.11408 -0.26723
|
|
48 2S 0.00000 0.00000 -9.49083 2.08196 1.62504
|
|
49 3S 0.00000 0.00000 -4.12414 0.43116 -2.16879
|
|
50 4PX 0.80995 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY 0.00000 0.80995 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.45927 -0.96771 -0.93458
|
|
53 5PX -0.53949 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY 0.00000 -0.53949 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 -3.36854 0.69980 0.88327
|
|
56 4 H 1S 0.00000 0.00000 -0.54734 -0.11408 0.26723
|
|
57 2S 0.00000 0.00000 9.49083 2.08196 -1.62504
|
|
58 3S 0.00000 0.00000 4.12414 0.43116 2.16879
|
|
59 4PX 0.80995 0.00000 0.00000 0.00000 0.00000
|
|
60 4PY 0.00000 0.80995 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 0.45927 0.96771 -0.93458
|
|
62 5PX -0.53949 0.00000 0.00000 0.00000 0.00000
|
|
63 5PY 0.00000 -0.53949 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 0.00000 -3.36854 -0.69980 0.88327
|
|
61 62 63 64
|
|
(PIG)--V (PIG)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 2.79799 2.79799 3.88742 4.06302
|
|
1 1 C 1S 0.00000 0.00000 0.30341 -0.04962
|
|
2 2S 0.00000 0.00000 1.68659 1.00302
|
|
3 3S 0.00000 0.00000 -4.16245 31.54113
|
|
4 4S 0.00000 0.00000 -2.22159 10.70367
|
|
5 5PX 0.32426 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.32426 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -1.10817 -1.05248
|
|
8 6PX 1.43831 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 1.43831 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.77910 -19.22819
|
|
11 7PX 0.13742 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.13742 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -1.08208 -3.20551
|
|
14 8D 0 0.00000 0.00000 -1.49556 2.75912
|
|
15 8D+1 -1.43562 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -1.43562 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -1.46545 2.88652
|
|
20 9D+1 -0.51634 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.51634 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.30341 0.04962
|
|
25 2S 0.00000 0.00000 1.68659 -1.00302
|
|
26 3S 0.00000 0.00000 -4.16245 -31.54113
|
|
27 4S 0.00000 0.00000 -2.22159 -10.70367
|
|
28 5PX -0.32426 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 -0.32426 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 1.10817 -1.05248
|
|
31 6PX -1.43831 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 -1.43831 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.77910 -19.22819
|
|
34 7PX -0.13742 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 -0.13742 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 1.08208 -3.20551
|
|
37 8D 0 0.00000 0.00000 -1.49556 -2.75912
|
|
38 8D+1 -1.43562 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 -1.43562 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 -1.46545 -2.88652
|
|
43 9D+1 -0.51634 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 -0.51634 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 1.92919 2.25348
|
|
48 2S 0.00000 0.00000 4.19084 -6.07350
|
|
49 3S 0.00000 0.00000 0.92322 -1.42608
|
|
50 4PX -0.81864 0.00000 0.00000 0.00000
|
|
51 4PY 0.00000 -0.81864 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.91592 1.40359
|
|
53 5PX 0.22256 0.00000 0.00000 0.00000
|
|
54 5PY 0.00000 0.22256 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.71195 -2.01457
|
|
56 4 H 1S 0.00000 0.00000 1.92919 -2.25348
|
|
57 2S 0.00000 0.00000 4.19084 6.07350
|
|
58 3S 0.00000 0.00000 0.92322 1.42608
|
|
59 4PX 0.81864 0.00000 0.00000 0.00000
|
|
60 4PY 0.00000 0.81864 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 -0.91592 1.40359
|
|
62 5PX -0.22256 0.00000 0.00000 0.00000
|
|
63 5PY 0.00000 -0.22256 0.00000 0.00000
|
|
64 5PZ 0.00000 0.00000 -0.71195 -2.01457
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03433
|
|
2 2S -0.05490 0.14694
|
|
3 3S -0.11543 0.14574 0.18314
|
|
4 4S 0.02533 -0.10596 -0.13434 0.23955
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.16521
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00466 -0.00452 -0.04519 -0.10888 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10145
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.03269 -0.03414 -0.04557 0.09001 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00908
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00900 0.02724 0.03662 -0.05519 0.00000
|
|
14 8D 0 -0.00238 0.00881 0.00763 -0.00452 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01341
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00323 -0.00518 -0.00855 0.00218 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00122
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.01513 -0.03170 0.01543 -0.03137 0.00000
|
|
25 2S -0.03170 0.05440 0.02424 0.10425 0.00000
|
|
26 3S 0.01543 0.02424 0.01367 0.14204 0.00000
|
|
27 4S -0.03137 0.10425 0.14204 -0.23796 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.16521
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.04769 0.09127 0.16121 -0.08827 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.10145
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.03994 -0.04441 -0.06280 0.08863 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00908
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00300 0.02166 0.02755 -0.05589 0.00000
|
|
37 8D 0 -0.00245 0.00498 0.00271 0.00417 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01341
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00303 -0.00269 -0.00596 -0.00345 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00122
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.01481 -0.03178 -0.10568 0.13744 0.00000
|
|
48 2S 0.04682 -0.07976 -0.14526 0.14303 0.00000
|
|
49 3S -0.00079 0.00924 0.00930 -0.01893 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00714
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ -0.00018 -0.00043 -0.00643 0.01272 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00126
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.01328 -0.02301 -0.04134 0.03362 0.00000
|
|
56 4 H 1S -0.04944 0.09649 0.06592 -0.15407 0.00000
|
|
57 2S -0.01997 0.05281 0.03212 -0.15824 0.00000
|
|
58 3S 0.00257 -0.00707 -0.01205 0.01813 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00714
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00696 -0.01128 -0.00932 0.01388 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00126
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00343 -0.00864 -0.00108 0.03830 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.16521
|
|
7 5PZ 0.00000 0.21281
|
|
8 6PX 0.00000 0.00000 0.06230
|
|
9 6PY 0.10145 0.00000 0.00000 0.06230
|
|
10 6PZ 0.00000 -0.04994 0.00000 0.00000 0.03567
|
|
11 7PX 0.00000 0.00000 0.00557 0.00000 0.00000
|
|
12 7PY 0.00908 0.00000 0.00000 0.00557 0.00000
|
|
13 7PZ 0.00000 0.01650 0.00000 0.00000 -0.02025
|
|
14 8D 0 0.00000 0.00002 0.00000 0.00000 -0.00135
|
|
15 8D+1 0.00000 0.00000 -0.00824 0.00000 0.00000
|
|
16 8D-1 -0.01341 0.00000 0.00000 -0.00824 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.01025 0.00000 0.00000 0.00004
|
|
20 9D+1 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
21 9D-1 0.00122 0.00000 0.00000 0.00075 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.04769 0.00000 0.00000 -0.03994
|
|
25 2S 0.00000 -0.09127 0.00000 0.00000 0.04441
|
|
26 3S 0.00000 -0.16121 0.00000 0.00000 0.06280
|
|
27 4S 0.00000 0.08827 0.00000 0.00000 -0.08863
|
|
28 5PX 0.00000 0.00000 0.10145 0.00000 0.00000
|
|
29 5PY 0.16521 0.00000 0.00000 0.10145 0.00000
|
|
30 5PZ 0.00000 -0.13103 0.00000 0.00000 -0.02481
|
|
31 6PX 0.00000 0.00000 0.06230 0.00000 0.00000
|
|
32 6PY 0.10145 0.00000 0.00000 0.06230 0.00000
|
|
33 6PZ 0.00000 -0.02481 0.00000 0.00000 0.03377
|
|
34 7PX 0.00000 0.00000 0.00557 0.00000 0.00000
|
|
35 7PY 0.00908 0.00000 0.00000 0.00557 0.00000
|
|
36 7PZ 0.00000 0.02934 0.00000 0.00000 -0.02124
|
|
37 8D 0 0.00000 -0.00355 0.00000 0.00000 0.00185
|
|
38 8D+1 0.00000 0.00000 0.00824 0.00000 0.00000
|
|
39 8D-1 0.01341 0.00000 0.00000 0.00824 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.01244 0.00000 0.00000 -0.00172
|
|
43 9D+1 0.00000 0.00000 -0.00075 0.00000 0.00000
|
|
44 9D-1 -0.00122 0.00000 0.00000 -0.00075 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.03668 0.00000 0.00000 0.04931
|
|
48 2S 0.00000 0.05111 0.00000 0.00000 0.04917
|
|
49 3S 0.00000 0.01252 0.00000 0.00000 -0.00722
|
|
50 4PX 0.00000 0.00000 0.00438 0.00000 0.00000
|
|
51 4PY 0.00714 0.00000 0.00000 0.00438 0.00000
|
|
52 4PZ 0.00000 -0.00058 0.00000 0.00000 0.00484
|
|
53 5PX 0.00000 0.00000 -0.00077 0.00000 0.00000
|
|
54 5PY -0.00126 0.00000 0.00000 -0.00077 0.00000
|
|
55 5PZ 0.00000 0.02188 0.00000 0.00000 0.01103
|
|
56 4 H 1S 0.00000 0.15761 0.00000 0.00000 -0.06125
|
|
57 2S 0.00000 0.17610 0.00000 0.00000 -0.06511
|
|
58 3S 0.00000 -0.00276 0.00000 0.00000 0.00659
|
|
59 4PX 0.00000 0.00000 0.00438 0.00000 0.00000
|
|
60 4PY 0.00714 0.00000 0.00000 0.00438 0.00000
|
|
61 4PZ 0.00000 -0.01047 0.00000 0.00000 0.00530
|
|
62 5PX 0.00000 0.00000 -0.00077 0.00000 0.00000
|
|
63 5PY -0.00126 0.00000 0.00000 -0.00077 0.00000
|
|
64 5PZ 0.00000 -0.05173 0.00000 0.00000 0.01629
|
|
11 12 13 14 15
|
|
11 7PX 0.00050
|
|
12 7PY 0.00000 0.00050
|
|
13 7PZ 0.00000 0.00000 0.01318
|
|
14 8D 0 0.00000 0.00000 0.00115 0.00057
|
|
15 8D+1 -0.00074 0.00000 0.00000 0.00000 0.00109
|
|
16 8D-1 0.00000 -0.00074 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00108 -0.00023 0.00000
|
|
20 9D+1 0.00007 0.00000 0.00000 0.00000 -0.00010
|
|
21 9D-1 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00300 -0.00245 0.00000
|
|
25 2S 0.00000 0.00000 -0.02166 0.00498 0.00000
|
|
26 3S 0.00000 0.00000 -0.02755 0.00271 0.00000
|
|
27 4S 0.00000 0.00000 0.05589 0.00417 0.00000
|
|
28 5PX 0.00908 0.00000 0.00000 0.00000 -0.01341
|
|
29 5PY 0.00000 0.00908 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.02934 0.00355 0.00000
|
|
31 6PX 0.00557 0.00000 0.00000 0.00000 -0.00824
|
|
32 6PY 0.00000 0.00557 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.02124 -0.00185 0.00000
|
|
34 7PX 0.00050 0.00000 0.00000 0.00000 -0.00074
|
|
35 7PY 0.00000 0.00050 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.01266 0.00087 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00087 0.00041 0.00000
|
|
38 8D+1 0.00074 0.00000 0.00000 0.00000 -0.00109
|
|
39 8D-1 0.00000 0.00074 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00023 -0.00012 0.00000
|
|
43 9D+1 -0.00007 0.00000 0.00000 0.00000 0.00010
|
|
44 9D-1 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 -0.03681 0.00071 0.00000
|
|
48 2S 0.00000 0.00000 -0.03907 -0.00256 0.00000
|
|
49 3S 0.00000 0.00000 0.00415 0.00047 0.00000
|
|
50 4PX 0.00039 0.00000 0.00000 0.00000 -0.00058
|
|
51 4PY 0.00000 0.00039 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 -0.00319 0.00021 0.00000
|
|
53 5PX -0.00007 0.00000 0.00000 0.00000 0.00010
|
|
54 5PY 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 -0.00970 -0.00080 0.00000
|
|
56 4 H 1S 0.00000 0.00000 0.03096 0.00598 0.00000
|
|
57 2S 0.00000 0.00000 0.03097 0.00289 0.00000
|
|
58 3S 0.00000 0.00000 -0.00447 -0.00021 0.00000
|
|
59 4PX 0.00039 0.00000 0.00000 0.00000 -0.00058
|
|
60 4PY 0.00000 0.00039 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 -0.00299 -0.00069 0.00000
|
|
62 5PX -0.00007 0.00000 0.00000 0.00000 0.00010
|
|
63 5PY 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 0.00000 -0.00702 -0.00050 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00109
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00082
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
21 9D-1 -0.00010 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 0.00303 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00269 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00596 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00345 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00122
|
|
29 5PY -0.01341 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.01244 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00075
|
|
32 6PY -0.00824 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00172 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
35 7PY -0.00074 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00023 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
39 8D-1 -0.00109 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00071 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
44 9D-1 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 0.00753 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00899 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
51 4PY -0.00058 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
54 5PY 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00279 0.00000
|
|
56 4 H 1S 0.00000 0.00000 0.00000 0.00430 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00565 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.00052 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
60 4PY -0.00058 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 0.00000 -0.00013 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
63 5PY 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 0.00000 0.00000 -0.00200 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00001
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 1.03433
|
|
25 2S 0.00000 0.00000 0.00000 -0.05490 0.14694
|
|
26 3S 0.00000 0.00000 0.00000 -0.11543 0.14574
|
|
27 4S 0.00000 0.00000 0.00000 0.02533 -0.10596
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00122 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.00466 0.00452
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00075 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.03269 0.03414
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00900 -0.02724
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00238 0.00881
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 -0.00323 -0.00518
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 -0.04944 0.09649
|
|
48 2S 0.00000 0.00000 0.00000 -0.01997 0.05281
|
|
49 3S 0.00000 0.00000 0.00000 0.00257 -0.00707
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 -0.00696 0.01128
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 -0.00343 0.00864
|
|
56 4 H 1S 0.00000 0.00000 0.00000 0.01481 -0.03178
|
|
57 2S 0.00000 0.00000 0.00000 0.04682 -0.07976
|
|
58 3S 0.00000 0.00000 0.00000 -0.00079 0.00924
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 4PY 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 0.00000 0.00018 0.00043
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 0.00000 0.00000 -0.01328 0.02301
|
|
26 27 28 29 30
|
|
26 3S 0.18314
|
|
27 4S -0.13434 0.23955
|
|
28 5PX 0.00000 0.00000 0.16521
|
|
29 5PY 0.00000 0.00000 0.00000 0.16521
|
|
30 5PZ 0.04519 0.10888 0.00000 0.00000 0.21281
|
|
31 6PX 0.00000 0.00000 0.10145 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.10145 0.00000
|
|
33 6PZ 0.04557 -0.09001 0.00000 0.00000 -0.04994
|
|
34 7PX 0.00000 0.00000 0.00908 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00908 0.00000
|
|
36 7PZ -0.03662 0.05519 0.00000 0.00000 0.01650
|
|
37 8D 0 0.00763 -0.00452 0.00000 0.00000 -0.00002
|
|
38 8D+1 0.00000 0.00000 0.01341 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.01341 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00855 0.00218 0.00000 0.00000 -0.01025
|
|
43 9D+1 0.00000 0.00000 -0.00122 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.00122 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.06592 -0.15407 0.00000 0.00000 -0.15761
|
|
48 2S 0.03212 -0.15824 0.00000 0.00000 -0.17610
|
|
49 3S -0.01205 0.01813 0.00000 0.00000 0.00276
|
|
50 4PX 0.00000 0.00000 0.00714 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00714 0.00000
|
|
52 4PZ 0.00932 -0.01388 0.00000 0.00000 -0.01047
|
|
53 5PX 0.00000 0.00000 -0.00126 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 -0.00126 0.00000
|
|
55 5PZ 0.00108 -0.03830 0.00000 0.00000 -0.05173
|
|
56 4 H 1S -0.10568 0.13744 0.00000 0.00000 -0.03668
|
|
57 2S -0.14526 0.14303 0.00000 0.00000 -0.05111
|
|
58 3S 0.00930 -0.01893 0.00000 0.00000 -0.01252
|
|
59 4PX 0.00000 0.00000 0.00714 0.00000 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 0.00714 0.00000
|
|
61 4PZ 0.00643 -0.01272 0.00000 0.00000 -0.00058
|
|
62 5PX 0.00000 0.00000 -0.00126 0.00000 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 -0.00126 0.00000
|
|
64 5PZ 0.04134 -0.03362 0.00000 0.00000 0.02188
|
|
31 32 33 34 35
|
|
31 6PX 0.06230
|
|
32 6PY 0.00000 0.06230
|
|
33 6PZ 0.00000 0.00000 0.03567
|
|
34 7PX 0.00557 0.00000 0.00000 0.00050
|
|
35 7PY 0.00000 0.00557 0.00000 0.00000 0.00050
|
|
36 7PZ 0.00000 0.00000 -0.02025 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00135 0.00000 0.00000
|
|
38 8D+1 0.00824 0.00000 0.00000 0.00074 0.00000
|
|
39 8D-1 0.00000 0.00824 0.00000 0.00000 0.00074
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
43 9D+1 -0.00075 0.00000 0.00000 -0.00007 0.00000
|
|
44 9D-1 0.00000 -0.00075 0.00000 0.00000 -0.00007
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.06125 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.06511 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.00659 0.00000 0.00000
|
|
50 4PX 0.00438 0.00000 0.00000 0.00039 0.00000
|
|
51 4PY 0.00000 0.00438 0.00000 0.00000 0.00039
|
|
52 4PZ 0.00000 0.00000 0.00530 0.00000 0.00000
|
|
53 5PX -0.00077 0.00000 0.00000 -0.00007 0.00000
|
|
54 5PY 0.00000 -0.00077 0.00000 0.00000 -0.00007
|
|
55 5PZ 0.00000 0.00000 0.01629 0.00000 0.00000
|
|
56 4 H 1S 0.00000 0.00000 -0.04931 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -0.04917 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.00722 0.00000 0.00000
|
|
59 4PX 0.00438 0.00000 0.00000 0.00039 0.00000
|
|
60 4PY 0.00000 0.00438 0.00000 0.00000 0.00039
|
|
61 4PZ 0.00000 0.00000 0.00484 0.00000 0.00000
|
|
62 5PX -0.00077 0.00000 0.00000 -0.00007 0.00000
|
|
63 5PY 0.00000 -0.00077 0.00000 0.00000 -0.00007
|
|
64 5PZ 0.00000 0.00000 0.01103 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.01318
|
|
37 8D 0 -0.00115 0.00057
|
|
38 8D+1 0.00000 0.00000 0.00109
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00109
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00108 -0.00023 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.03096 0.00598 0.00000 0.00000 0.00000
|
|
48 2S -0.03097 0.00289 0.00000 0.00000 0.00000
|
|
49 3S 0.00447 -0.00021 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
52 4PZ -0.00299 0.00069 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
55 5PZ -0.00702 0.00050 0.00000 0.00000 0.00000
|
|
56 4 H 1S 0.03681 0.00071 0.00000 0.00000 0.00000
|
|
57 2S 0.03907 -0.00256 0.00000 0.00000 0.00000
|
|
58 3S -0.00415 0.00047 0.00000 0.00000 0.00000
|
|
59 4PX 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
61 4PZ -0.00319 -0.00021 0.00000 0.00000 0.00000
|
|
62 5PX 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
64 5PZ -0.00970 0.00080 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00082
|
|
43 9D+1 0.00000 0.00000 0.00001
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00001
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00430 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00565 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00052 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
52 4PZ 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
55 5PZ 0.00000 0.00200 0.00000 0.00000 0.00000
|
|
56 4 H 1S 0.00000 0.00753 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 0.00899 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
59 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
61 4PZ 0.00000 -0.00042 0.00000 0.00000 0.00000
|
|
62 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
64 5PZ 0.00000 -0.00279 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 9D-2 0.00000
|
|
47 3 H 1S 0.00000 0.18485
|
|
48 2S 0.00000 0.16892 0.17439
|
|
49 3S 0.00000 -0.00690 -0.00794 0.00165
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.01562 0.01312 -0.00070 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.04495 0.04778 -0.00166 0.00000
|
|
56 4 H 1S 0.00000 0.00602 -0.01591 0.01570 0.00000
|
|
57 2S 0.00000 -0.01591 -0.01664 0.01541 0.00000
|
|
58 3S 0.00000 0.01570 0.01541 -0.00123 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00073 0.00378 -0.00136 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 -0.00080 -0.00215 -0.00392 0.00000
|
|
51 52 53 54 55
|
|
51 4PY 0.00031
|
|
52 4PZ 0.00000 0.00142
|
|
53 5PX 0.00000 0.00000 0.00001
|
|
54 5PY -0.00005 0.00000 0.00000 0.00001
|
|
55 5PZ 0.00000 0.00331 0.00000 0.00000 0.01344
|
|
56 4 H 1S 0.00000 -0.00073 0.00000 0.00000 0.00080
|
|
57 2S 0.00000 -0.00378 0.00000 0.00000 0.00215
|
|
58 3S 0.00000 0.00136 0.00000 0.00000 0.00392
|
|
59 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
60 4PY 0.00031 0.00000 0.00000 -0.00005 0.00000
|
|
61 4PZ 0.00000 0.00007 0.00000 0.00000 0.00072
|
|
62 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
63 5PY -0.00005 0.00000 0.00000 0.00001 0.00000
|
|
64 5PZ 0.00000 0.00072 0.00000 0.00000 -0.00254
|
|
56 57 58 59 60
|
|
56 4 H 1S 0.18485
|
|
57 2S 0.16892 0.17439
|
|
58 3S -0.00690 -0.00794 0.00165
|
|
59 4PX 0.00000 0.00000 0.00000 0.00031
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
61 4PZ -0.01562 -0.01312 0.00070 0.00000 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
64 5PZ -0.04495 -0.04778 0.00166 0.00000 0.00000
|
|
61 62 63 64
|
|
61 4PZ 0.00142
|
|
62 5PX 0.00000 0.00001
|
|
63 5PY 0.00000 0.00000 0.00001
|
|
64 5PZ 0.00331 0.00000 0.00000 0.01344
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03433
|
|
2 2S -0.05490 0.14694
|
|
3 3S -0.11543 0.14574 0.18314
|
|
4 4S 0.02533 -0.10596 -0.13434 0.23955
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.16521
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00466 -0.00452 -0.04519 -0.10888 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10145
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.03269 -0.03414 -0.04557 0.09001 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00908
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00900 0.02724 0.03662 -0.05519 0.00000
|
|
14 8D 0 -0.00238 0.00881 0.00763 -0.00452 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01341
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00323 -0.00518 -0.00855 0.00218 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00122
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.01513 -0.03170 0.01543 -0.03137 0.00000
|
|
25 2S -0.03170 0.05440 0.02424 0.10425 0.00000
|
|
26 3S 0.01543 0.02424 0.01367 0.14204 0.00000
|
|
27 4S -0.03137 0.10425 0.14204 -0.23796 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.16521
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.04769 0.09127 0.16121 -0.08827 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.10145
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.03994 -0.04441 -0.06280 0.08863 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00908
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00300 0.02166 0.02755 -0.05589 0.00000
|
|
37 8D 0 -0.00245 0.00498 0.00271 0.00417 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01341
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00303 -0.00269 -0.00596 -0.00345 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00122
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.01481 -0.03178 -0.10568 0.13744 0.00000
|
|
48 2S 0.04682 -0.07976 -0.14526 0.14303 0.00000
|
|
49 3S -0.00079 0.00924 0.00930 -0.01893 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00714
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ -0.00018 -0.00043 -0.00643 0.01272 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00126
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.01328 -0.02301 -0.04134 0.03362 0.00000
|
|
56 4 H 1S -0.04944 0.09649 0.06592 -0.15407 0.00000
|
|
57 2S -0.01997 0.05281 0.03212 -0.15824 0.00000
|
|
58 3S 0.00257 -0.00707 -0.01205 0.01813 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00714
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00696 -0.01128 -0.00932 0.01388 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00126
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00343 -0.00864 -0.00108 0.03830 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.16521
|
|
7 5PZ 0.00000 0.21281
|
|
8 6PX 0.00000 0.00000 0.06230
|
|
9 6PY 0.10145 0.00000 0.00000 0.06230
|
|
10 6PZ 0.00000 -0.04994 0.00000 0.00000 0.03567
|
|
11 7PX 0.00000 0.00000 0.00557 0.00000 0.00000
|
|
12 7PY 0.00908 0.00000 0.00000 0.00557 0.00000
|
|
13 7PZ 0.00000 0.01650 0.00000 0.00000 -0.02025
|
|
14 8D 0 0.00000 0.00002 0.00000 0.00000 -0.00135
|
|
15 8D+1 0.00000 0.00000 -0.00824 0.00000 0.00000
|
|
16 8D-1 -0.01341 0.00000 0.00000 -0.00824 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.01025 0.00000 0.00000 0.00004
|
|
20 9D+1 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
21 9D-1 0.00122 0.00000 0.00000 0.00075 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.04769 0.00000 0.00000 -0.03994
|
|
25 2S 0.00000 -0.09127 0.00000 0.00000 0.04441
|
|
26 3S 0.00000 -0.16121 0.00000 0.00000 0.06280
|
|
27 4S 0.00000 0.08827 0.00000 0.00000 -0.08863
|
|
28 5PX 0.00000 0.00000 0.10145 0.00000 0.00000
|
|
29 5PY 0.16521 0.00000 0.00000 0.10145 0.00000
|
|
30 5PZ 0.00000 -0.13103 0.00000 0.00000 -0.02481
|
|
31 6PX 0.00000 0.00000 0.06230 0.00000 0.00000
|
|
32 6PY 0.10145 0.00000 0.00000 0.06230 0.00000
|
|
33 6PZ 0.00000 -0.02481 0.00000 0.00000 0.03377
|
|
34 7PX 0.00000 0.00000 0.00557 0.00000 0.00000
|
|
35 7PY 0.00908 0.00000 0.00000 0.00557 0.00000
|
|
36 7PZ 0.00000 0.02934 0.00000 0.00000 -0.02124
|
|
37 8D 0 0.00000 -0.00355 0.00000 0.00000 0.00185
|
|
38 8D+1 0.00000 0.00000 0.00824 0.00000 0.00000
|
|
39 8D-1 0.01341 0.00000 0.00000 0.00824 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.01244 0.00000 0.00000 -0.00172
|
|
43 9D+1 0.00000 0.00000 -0.00075 0.00000 0.00000
|
|
44 9D-1 -0.00122 0.00000 0.00000 -0.00075 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.03668 0.00000 0.00000 0.04931
|
|
48 2S 0.00000 0.05111 0.00000 0.00000 0.04917
|
|
49 3S 0.00000 0.01252 0.00000 0.00000 -0.00722
|
|
50 4PX 0.00000 0.00000 0.00438 0.00000 0.00000
|
|
51 4PY 0.00714 0.00000 0.00000 0.00438 0.00000
|
|
52 4PZ 0.00000 -0.00058 0.00000 0.00000 0.00484
|
|
53 5PX 0.00000 0.00000 -0.00077 0.00000 0.00000
|
|
54 5PY -0.00126 0.00000 0.00000 -0.00077 0.00000
|
|
55 5PZ 0.00000 0.02188 0.00000 0.00000 0.01103
|
|
56 4 H 1S 0.00000 0.15761 0.00000 0.00000 -0.06125
|
|
57 2S 0.00000 0.17610 0.00000 0.00000 -0.06511
|
|
58 3S 0.00000 -0.00276 0.00000 0.00000 0.00659
|
|
59 4PX 0.00000 0.00000 0.00438 0.00000 0.00000
|
|
60 4PY 0.00714 0.00000 0.00000 0.00438 0.00000
|
|
61 4PZ 0.00000 -0.01047 0.00000 0.00000 0.00530
|
|
62 5PX 0.00000 0.00000 -0.00077 0.00000 0.00000
|
|
63 5PY -0.00126 0.00000 0.00000 -0.00077 0.00000
|
|
64 5PZ 0.00000 -0.05173 0.00000 0.00000 0.01629
|
|
11 12 13 14 15
|
|
11 7PX 0.00050
|
|
12 7PY 0.00000 0.00050
|
|
13 7PZ 0.00000 0.00000 0.01318
|
|
14 8D 0 0.00000 0.00000 0.00115 0.00057
|
|
15 8D+1 -0.00074 0.00000 0.00000 0.00000 0.00109
|
|
16 8D-1 0.00000 -0.00074 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00108 -0.00023 0.00000
|
|
20 9D+1 0.00007 0.00000 0.00000 0.00000 -0.00010
|
|
21 9D-1 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00300 -0.00245 0.00000
|
|
25 2S 0.00000 0.00000 -0.02166 0.00498 0.00000
|
|
26 3S 0.00000 0.00000 -0.02755 0.00271 0.00000
|
|
27 4S 0.00000 0.00000 0.05589 0.00417 0.00000
|
|
28 5PX 0.00908 0.00000 0.00000 0.00000 -0.01341
|
|
29 5PY 0.00000 0.00908 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.02934 0.00355 0.00000
|
|
31 6PX 0.00557 0.00000 0.00000 0.00000 -0.00824
|
|
32 6PY 0.00000 0.00557 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.02124 -0.00185 0.00000
|
|
34 7PX 0.00050 0.00000 0.00000 0.00000 -0.00074
|
|
35 7PY 0.00000 0.00050 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.01266 0.00087 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00087 0.00041 0.00000
|
|
38 8D+1 0.00074 0.00000 0.00000 0.00000 -0.00109
|
|
39 8D-1 0.00000 0.00074 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00023 -0.00012 0.00000
|
|
43 9D+1 -0.00007 0.00000 0.00000 0.00000 0.00010
|
|
44 9D-1 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 -0.03681 0.00071 0.00000
|
|
48 2S 0.00000 0.00000 -0.03907 -0.00256 0.00000
|
|
49 3S 0.00000 0.00000 0.00415 0.00047 0.00000
|
|
50 4PX 0.00039 0.00000 0.00000 0.00000 -0.00058
|
|
51 4PY 0.00000 0.00039 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 -0.00319 0.00021 0.00000
|
|
53 5PX -0.00007 0.00000 0.00000 0.00000 0.00010
|
|
54 5PY 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 -0.00970 -0.00080 0.00000
|
|
56 4 H 1S 0.00000 0.00000 0.03096 0.00598 0.00000
|
|
57 2S 0.00000 0.00000 0.03097 0.00289 0.00000
|
|
58 3S 0.00000 0.00000 -0.00447 -0.00021 0.00000
|
|
59 4PX 0.00039 0.00000 0.00000 0.00000 -0.00058
|
|
60 4PY 0.00000 0.00039 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 -0.00299 -0.00069 0.00000
|
|
62 5PX -0.00007 0.00000 0.00000 0.00000 0.00010
|
|
63 5PY 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 0.00000 -0.00702 -0.00050 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00109
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00082
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
21 9D-1 -0.00010 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 0.00303 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00269 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00596 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00345 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00122
|
|
29 5PY -0.01341 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.01244 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00075
|
|
32 6PY -0.00824 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00172 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
35 7PY -0.00074 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00023 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
39 8D-1 -0.00109 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00071 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
44 9D-1 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 0.00753 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00899 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
51 4PY -0.00058 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
54 5PY 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00279 0.00000
|
|
56 4 H 1S 0.00000 0.00000 0.00000 0.00430 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00565 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.00052 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
60 4PY -0.00058 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 0.00000 -0.00013 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
63 5PY 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 0.00000 0.00000 -0.00200 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00001
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 1.03433
|
|
25 2S 0.00000 0.00000 0.00000 -0.05490 0.14694
|
|
26 3S 0.00000 0.00000 0.00000 -0.11543 0.14574
|
|
27 4S 0.00000 0.00000 0.00000 0.02533 -0.10596
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00122 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.00466 0.00452
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00075 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.03269 0.03414
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00900 -0.02724
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00238 0.00881
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 -0.00323 -0.00518
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 -0.04944 0.09649
|
|
48 2S 0.00000 0.00000 0.00000 -0.01997 0.05281
|
|
49 3S 0.00000 0.00000 0.00000 0.00257 -0.00707
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 -0.00696 0.01128
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 -0.00343 0.00864
|
|
56 4 H 1S 0.00000 0.00000 0.00000 0.01481 -0.03178
|
|
57 2S 0.00000 0.00000 0.00000 0.04682 -0.07976
|
|
58 3S 0.00000 0.00000 0.00000 -0.00079 0.00924
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 4PY 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 0.00000 0.00018 0.00043
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 0.00000 0.00000 -0.01328 0.02301
|
|
26 27 28 29 30
|
|
26 3S 0.18314
|
|
27 4S -0.13434 0.23955
|
|
28 5PX 0.00000 0.00000 0.16521
|
|
29 5PY 0.00000 0.00000 0.00000 0.16521
|
|
30 5PZ 0.04519 0.10888 0.00000 0.00000 0.21281
|
|
31 6PX 0.00000 0.00000 0.10145 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.10145 0.00000
|
|
33 6PZ 0.04557 -0.09001 0.00000 0.00000 -0.04994
|
|
34 7PX 0.00000 0.00000 0.00908 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00908 0.00000
|
|
36 7PZ -0.03662 0.05519 0.00000 0.00000 0.01650
|
|
37 8D 0 0.00763 -0.00452 0.00000 0.00000 -0.00002
|
|
38 8D+1 0.00000 0.00000 0.01341 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.01341 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00855 0.00218 0.00000 0.00000 -0.01025
|
|
43 9D+1 0.00000 0.00000 -0.00122 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.00122 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.06592 -0.15407 0.00000 0.00000 -0.15761
|
|
48 2S 0.03212 -0.15824 0.00000 0.00000 -0.17610
|
|
49 3S -0.01205 0.01813 0.00000 0.00000 0.00276
|
|
50 4PX 0.00000 0.00000 0.00714 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00714 0.00000
|
|
52 4PZ 0.00932 -0.01388 0.00000 0.00000 -0.01047
|
|
53 5PX 0.00000 0.00000 -0.00126 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 -0.00126 0.00000
|
|
55 5PZ 0.00108 -0.03830 0.00000 0.00000 -0.05173
|
|
56 4 H 1S -0.10568 0.13744 0.00000 0.00000 -0.03668
|
|
57 2S -0.14526 0.14303 0.00000 0.00000 -0.05111
|
|
58 3S 0.00930 -0.01893 0.00000 0.00000 -0.01252
|
|
59 4PX 0.00000 0.00000 0.00714 0.00000 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 0.00714 0.00000
|
|
61 4PZ 0.00643 -0.01272 0.00000 0.00000 -0.00058
|
|
62 5PX 0.00000 0.00000 -0.00126 0.00000 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 -0.00126 0.00000
|
|
64 5PZ 0.04134 -0.03362 0.00000 0.00000 0.02188
|
|
31 32 33 34 35
|
|
31 6PX 0.06230
|
|
32 6PY 0.00000 0.06230
|
|
33 6PZ 0.00000 0.00000 0.03567
|
|
34 7PX 0.00557 0.00000 0.00000 0.00050
|
|
35 7PY 0.00000 0.00557 0.00000 0.00000 0.00050
|
|
36 7PZ 0.00000 0.00000 -0.02025 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00135 0.00000 0.00000
|
|
38 8D+1 0.00824 0.00000 0.00000 0.00074 0.00000
|
|
39 8D-1 0.00000 0.00824 0.00000 0.00000 0.00074
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
43 9D+1 -0.00075 0.00000 0.00000 -0.00007 0.00000
|
|
44 9D-1 0.00000 -0.00075 0.00000 0.00000 -0.00007
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.06125 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.06511 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.00659 0.00000 0.00000
|
|
50 4PX 0.00438 0.00000 0.00000 0.00039 0.00000
|
|
51 4PY 0.00000 0.00438 0.00000 0.00000 0.00039
|
|
52 4PZ 0.00000 0.00000 0.00530 0.00000 0.00000
|
|
53 5PX -0.00077 0.00000 0.00000 -0.00007 0.00000
|
|
54 5PY 0.00000 -0.00077 0.00000 0.00000 -0.00007
|
|
55 5PZ 0.00000 0.00000 0.01629 0.00000 0.00000
|
|
56 4 H 1S 0.00000 0.00000 -0.04931 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -0.04917 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.00722 0.00000 0.00000
|
|
59 4PX 0.00438 0.00000 0.00000 0.00039 0.00000
|
|
60 4PY 0.00000 0.00438 0.00000 0.00000 0.00039
|
|
61 4PZ 0.00000 0.00000 0.00484 0.00000 0.00000
|
|
62 5PX -0.00077 0.00000 0.00000 -0.00007 0.00000
|
|
63 5PY 0.00000 -0.00077 0.00000 0.00000 -0.00007
|
|
64 5PZ 0.00000 0.00000 0.01103 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.01318
|
|
37 8D 0 -0.00115 0.00057
|
|
38 8D+1 0.00000 0.00000 0.00109
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00109
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00108 -0.00023 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.03096 0.00598 0.00000 0.00000 0.00000
|
|
48 2S -0.03097 0.00289 0.00000 0.00000 0.00000
|
|
49 3S 0.00447 -0.00021 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
52 4PZ -0.00299 0.00069 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
55 5PZ -0.00702 0.00050 0.00000 0.00000 0.00000
|
|
56 4 H 1S 0.03681 0.00071 0.00000 0.00000 0.00000
|
|
57 2S 0.03907 -0.00256 0.00000 0.00000 0.00000
|
|
58 3S -0.00415 0.00047 0.00000 0.00000 0.00000
|
|
59 4PX 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
61 4PZ -0.00319 -0.00021 0.00000 0.00000 0.00000
|
|
62 5PX 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
64 5PZ -0.00970 0.00080 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00082
|
|
43 9D+1 0.00000 0.00000 0.00001
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00001
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00430 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00565 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00052 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
52 4PZ 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
55 5PZ 0.00000 0.00200 0.00000 0.00000 0.00000
|
|
56 4 H 1S 0.00000 0.00753 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 0.00899 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
59 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
61 4PZ 0.00000 -0.00042 0.00000 0.00000 0.00000
|
|
62 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
64 5PZ 0.00000 -0.00279 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 9D-2 0.00000
|
|
47 3 H 1S 0.00000 0.18485
|
|
48 2S 0.00000 0.16892 0.17439
|
|
49 3S 0.00000 -0.00690 -0.00794 0.00165
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.01562 0.01312 -0.00070 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.04495 0.04778 -0.00166 0.00000
|
|
56 4 H 1S 0.00000 0.00602 -0.01591 0.01570 0.00000
|
|
57 2S 0.00000 -0.01591 -0.01664 0.01541 0.00000
|
|
58 3S 0.00000 0.01570 0.01541 -0.00123 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00073 0.00378 -0.00136 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 -0.00080 -0.00215 -0.00392 0.00000
|
|
51 52 53 54 55
|
|
51 4PY 0.00031
|
|
52 4PZ 0.00000 0.00142
|
|
53 5PX 0.00000 0.00000 0.00001
|
|
54 5PY -0.00005 0.00000 0.00000 0.00001
|
|
55 5PZ 0.00000 0.00331 0.00000 0.00000 0.01344
|
|
56 4 H 1S 0.00000 -0.00073 0.00000 0.00000 0.00080
|
|
57 2S 0.00000 -0.00378 0.00000 0.00000 0.00215
|
|
58 3S 0.00000 0.00136 0.00000 0.00000 0.00392
|
|
59 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
60 4PY 0.00031 0.00000 0.00000 -0.00005 0.00000
|
|
61 4PZ 0.00000 0.00007 0.00000 0.00000 0.00072
|
|
62 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
63 5PY -0.00005 0.00000 0.00000 0.00001 0.00000
|
|
64 5PZ 0.00000 0.00072 0.00000 0.00000 -0.00254
|
|
56 57 58 59 60
|
|
56 4 H 1S 0.18485
|
|
57 2S 0.16892 0.17439
|
|
58 3S -0.00690 -0.00794 0.00165
|
|
59 4PX 0.00000 0.00000 0.00000 0.00031
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
61 4PZ -0.01562 -0.01312 0.00070 0.00000 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
64 5PZ -0.04495 -0.04778 0.00166 0.00000 0.00000
|
|
61 62 63 64
|
|
61 4PZ 0.00142
|
|
62 5PX 0.00000 0.00001
|
|
63 5PY 0.00000 0.00000 0.00001
|
|
64 5PZ 0.00331 0.00000 0.00000 0.01344
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06866
|
|
2 2S -0.02264 0.29388
|
|
3 3S -0.04147 0.23330 0.36629
|
|
4 4S 0.00377 -0.09007 -0.20609 0.47910
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.33042
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10769
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00276
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 -0.00248 0.00252 -0.00368 0.00000
|
|
25 2S -0.00248 0.03170 0.02094 0.07112 0.00000
|
|
26 3S 0.00252 0.02094 0.01815 0.18091 0.00000
|
|
27 4S -0.00368 0.07112 0.18091 -0.42195 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.05820
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00721 0.06650 0.08414 -0.01238 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.05783
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.01113 -0.05188 -0.07621 0.04812 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00228
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00029 0.01166 0.02443 -0.04872 0.00000
|
|
37 8D 0 -0.00082 0.00376 0.00072 0.00011 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00990
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00083 -0.00243 -0.00378 -0.00045 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00098
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00001 -0.00071 -0.01801 0.05124 0.00000
|
|
48 2S 0.00160 -0.01914 -0.08111 0.13065 0.00000
|
|
49 3S -0.00005 0.00351 0.00730 -0.02613 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 -0.00001 -0.00104 0.00166 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00112 -0.01185 -0.03581 0.02281 0.00000
|
|
56 4 H 1S -0.00567 0.06896 0.06212 -0.10553 0.00000
|
|
57 2S -0.00368 0.05102 0.04797 -0.23406 0.00000
|
|
58 3S 0.00024 -0.00400 -0.01353 0.03241 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00341
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ -0.00154 0.00941 0.00457 -0.00159 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00080
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ -0.00095 0.00992 0.00128 -0.02014 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.33042
|
|
7 5PZ 0.00000 0.42562
|
|
8 6PX 0.00000 0.00000 0.12460
|
|
9 6PY 0.10769 0.00000 0.00000 0.12460
|
|
10 6PZ 0.00000 -0.05301 0.00000 0.00000 0.07134
|
|
11 7PX 0.00000 0.00000 0.00669 0.00000 0.00000
|
|
12 7PY 0.00276 0.00000 0.00000 0.00669 0.00000
|
|
13 7PZ 0.00000 0.00502 0.00000 0.00000 -0.02430
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 -0.00721 0.00000 0.00000 0.01113
|
|
25 2S 0.00000 0.06650 0.00000 0.00000 -0.05188
|
|
26 3S 0.00000 0.08414 0.00000 0.00000 -0.07621
|
|
27 4S 0.00000 -0.01238 0.00000 0.00000 0.04812
|
|
28 5PX 0.00000 0.00000 0.05783 0.00000 0.00000
|
|
29 5PY 0.05820 0.00000 0.00000 0.05783 0.00000
|
|
30 5PZ 0.00000 0.09830 0.00000 0.00000 0.00343
|
|
31 6PX 0.00000 0.00000 0.08441 0.00000 0.00000
|
|
32 6PY 0.05783 0.00000 0.00000 0.08441 0.00000
|
|
33 6PZ 0.00000 0.00343 0.00000 0.00000 0.01013
|
|
34 7PX 0.00000 0.00000 0.00568 0.00000 0.00000
|
|
35 7PY 0.00228 0.00000 0.00000 0.00568 0.00000
|
|
36 7PZ 0.00000 0.00450 0.00000 0.00000 -0.01454
|
|
37 8D 0 0.00000 0.00161 0.00000 0.00000 0.00040
|
|
38 8D+1 0.00000 0.00000 0.00400 0.00000 0.00000
|
|
39 8D-1 0.00990 0.00000 0.00000 0.00400 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00436 0.00000 0.00000 -0.00145
|
|
43 9D+1 0.00000 0.00000 -0.00090 0.00000 0.00000
|
|
44 9D-1 -0.00098 0.00000 0.00000 -0.00090 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 -0.00151 0.00000 0.00000 -0.02263
|
|
48 2S 0.00000 -0.01076 0.00000 0.00000 -0.04208
|
|
49 3S 0.00000 -0.00119 0.00000 0.00000 0.00319
|
|
50 4PX 0.00000 0.00000 0.00044 0.00000 0.00000
|
|
51 4PY 0.00004 0.00000 0.00000 0.00044 0.00000
|
|
52 4PZ 0.00000 0.00003 0.00000 0.00000 -0.00174
|
|
53 5PX 0.00000 0.00000 -0.00041 0.00000 0.00000
|
|
54 5PY -0.00016 0.00000 0.00000 -0.00041 0.00000
|
|
55 5PZ 0.00000 -0.00864 0.00000 0.00000 -0.00967
|
|
56 4 H 1S 0.00000 0.12881 0.00000 0.00000 -0.06902
|
|
57 2S 0.00000 0.07338 0.00000 0.00000 -0.06850
|
|
58 3S 0.00000 -0.00018 0.00000 0.00000 0.00195
|
|
59 4PX 0.00000 0.00000 0.00263 0.00000 0.00000
|
|
60 4PY 0.00341 0.00000 0.00000 0.00263 0.00000
|
|
61 4PZ 0.00000 0.00860 0.00000 0.00000 -0.00004
|
|
62 5PX 0.00000 0.00000 -0.00115 0.00000 0.00000
|
|
63 5PY -0.00080 0.00000 0.00000 -0.00115 0.00000
|
|
64 5PZ 0.00000 -0.00264 0.00000 0.00000 0.00996
|
|
11 12 13 14 15
|
|
11 7PX 0.00100
|
|
12 7PY 0.00000 0.00100
|
|
13 7PZ 0.00000 0.00000 0.02635
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00113
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00218
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.00023 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00010
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 -0.00029 -0.00082 0.00000
|
|
25 2S 0.00000 0.00000 0.01166 0.00376 0.00000
|
|
26 3S 0.00000 0.00000 0.02443 0.00072 0.00000
|
|
27 4S 0.00000 0.00000 -0.04872 0.00011 0.00000
|
|
28 5PX 0.00228 0.00000 0.00000 0.00000 0.00990
|
|
29 5PY 0.00000 0.00228 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00450 0.00161 0.00000
|
|
31 6PX 0.00568 0.00000 0.00000 0.00000 0.00400
|
|
32 6PY 0.00000 0.00568 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.01454 0.00040 0.00000
|
|
34 7PX 0.00090 0.00000 0.00000 0.00000 0.00005
|
|
35 7PY 0.00000 0.00090 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.01810 -0.00006 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00006 -0.00002 0.00000
|
|
38 8D+1 0.00005 0.00000 0.00000 0.00000 0.00097
|
|
39 8D-1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00009 0.00001 0.00000
|
|
43 9D+1 -0.00003 0.00000 0.00000 0.00000 -0.00001
|
|
44 9D-1 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.02189 0.00006 0.00000
|
|
48 2S 0.00000 0.00000 0.04658 -0.00043 0.00000
|
|
49 3S 0.00000 0.00000 -0.00435 0.00001 0.00000
|
|
50 4PX 0.00005 0.00000 0.00000 0.00000 0.00001
|
|
51 4PY 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00017 0.00003 0.00000
|
|
53 5PX -0.00005 0.00000 0.00000 0.00000 -0.00002
|
|
54 5PY 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00101 -0.00019 0.00000
|
|
56 4 H 1S 0.00000 0.00000 0.01471 0.00489 0.00000
|
|
57 2S 0.00000 0.00000 0.02672 0.00044 0.00000
|
|
58 3S 0.00000 0.00000 -0.00280 0.00000 0.00000
|
|
59 4PX 0.00009 0.00000 0.00000 0.00000 -0.00054
|
|
60 4PY 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 -0.00047 0.00019 0.00000
|
|
62 5PX -0.00008 0.00000 0.00000 0.00000 0.00005
|
|
63 5PY 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 0.00000 -0.00584 -0.00014 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00218
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00164
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
21 9D-1 -0.00010 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 0.00083 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00243 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00378 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00045 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00098
|
|
29 5PY 0.00990 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00436 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00090
|
|
32 6PY 0.00400 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.00145 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
35 7PY 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
39 8D-1 0.00097 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 0.00508 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00661 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
51 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
54 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00090 0.00000
|
|
56 4 H 1S 0.00000 0.00000 0.00000 0.00336 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00239 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
60 4PY -0.00054 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
63 5PY 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 0.00000 0.00000 -0.00183 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00002
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 2.06866
|
|
25 2S 0.00000 0.00000 0.00000 -0.02264 0.29388
|
|
26 3S 0.00000 0.00000 0.00000 -0.04147 0.23330
|
|
27 4S 0.00000 0.00000 0.00000 0.00377 -0.09007
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY -0.00098 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY -0.00090 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 -0.00567 0.06896
|
|
48 2S 0.00000 0.00000 0.00000 -0.00368 0.05102
|
|
49 3S 0.00000 0.00000 0.00000 0.00024 -0.00400
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 -0.00154 0.00941
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 -0.00095 0.00992
|
|
56 4 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00071
|
|
57 2S 0.00000 0.00000 0.00000 0.00160 -0.01914
|
|
58 3S 0.00000 0.00000 0.00000 -0.00005 0.00351
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 4PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 0.00000 0.00000 0.00112 -0.01185
|
|
26 27 28 29 30
|
|
26 3S 0.36629
|
|
27 4S -0.20609 0.47910
|
|
28 5PX 0.00000 0.00000 0.33042
|
|
29 5PY 0.00000 0.00000 0.00000 0.33042
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.42562
|
|
31 6PX 0.00000 0.00000 0.10769 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.10769 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05301
|
|
34 7PX 0.00000 0.00000 0.00276 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00276 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00502
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.06212 -0.10553 0.00000 0.00000 0.12881
|
|
48 2S 0.04797 -0.23406 0.00000 0.00000 0.07338
|
|
49 3S -0.01353 0.03241 0.00000 0.00000 -0.00018
|
|
50 4PX 0.00000 0.00000 0.00341 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00341 0.00000
|
|
52 4PZ 0.00457 -0.00159 0.00000 0.00000 0.00860
|
|
53 5PX 0.00000 0.00000 -0.00080 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 -0.00080 0.00000
|
|
55 5PZ 0.00128 -0.02014 0.00000 0.00000 -0.00264
|
|
56 4 H 1S -0.01801 0.05124 0.00000 0.00000 -0.00151
|
|
57 2S -0.08111 0.13065 0.00000 0.00000 -0.01076
|
|
58 3S 0.00730 -0.02613 0.00000 0.00000 -0.00119
|
|
59 4PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
61 4PZ -0.00104 0.00166 0.00000 0.00000 0.00003
|
|
62 5PX 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
64 5PZ -0.03581 0.02281 0.00000 0.00000 -0.00864
|
|
31 32 33 34 35
|
|
31 6PX 0.12460
|
|
32 6PY 0.00000 0.12460
|
|
33 6PZ 0.00000 0.00000 0.07134
|
|
34 7PX 0.00669 0.00000 0.00000 0.00100
|
|
35 7PY 0.00000 0.00669 0.00000 0.00000 0.00100
|
|
36 7PZ 0.00000 0.00000 -0.02430 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 -0.06902 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.06850 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00195 0.00000 0.00000
|
|
50 4PX 0.00263 0.00000 0.00000 0.00009 0.00000
|
|
51 4PY 0.00000 0.00263 0.00000 0.00000 0.00009
|
|
52 4PZ 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
53 5PX -0.00115 0.00000 0.00000 -0.00008 0.00000
|
|
54 5PY 0.00000 -0.00115 0.00000 0.00000 -0.00008
|
|
55 5PZ 0.00000 0.00000 0.00996 0.00000 0.00000
|
|
56 4 H 1S 0.00000 0.00000 -0.02263 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -0.04208 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.00319 0.00000 0.00000
|
|
59 4PX 0.00044 0.00000 0.00000 0.00005 0.00000
|
|
60 4PY 0.00000 0.00044 0.00000 0.00000 0.00005
|
|
61 4PZ 0.00000 0.00000 -0.00174 0.00000 0.00000
|
|
62 5PX -0.00041 0.00000 0.00000 -0.00005 0.00000
|
|
63 5PY 0.00000 -0.00041 0.00000 0.00000 -0.00005
|
|
64 5PZ 0.00000 0.00000 -0.00967 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.02635
|
|
37 8D 0 0.00000 0.00113
|
|
38 8D+1 0.00000 0.00000 0.00218
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00218
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.00023 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.01471 0.00489 0.00000 0.00000 0.00000
|
|
48 2S 0.02672 0.00044 0.00000 0.00000 0.00000
|
|
49 3S -0.00280 0.00000 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 -0.00054 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 -0.00054 0.00000
|
|
52 4PZ -0.00047 0.00019 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
55 5PZ -0.00584 -0.00014 0.00000 0.00000 0.00000
|
|
56 4 H 1S 0.02189 0.00006 0.00000 0.00000 0.00000
|
|
57 2S 0.04658 -0.00043 0.00000 0.00000 0.00000
|
|
58 3S -0.00435 0.00001 0.00000 0.00000 0.00000
|
|
59 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
61 4PZ 0.00017 0.00003 0.00000 0.00000 0.00000
|
|
62 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
64 5PZ 0.00101 -0.00019 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00164
|
|
43 9D+1 0.00000 0.00000 0.00002
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00002
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00336 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00239 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
52 4PZ 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
55 5PZ 0.00000 -0.00183 0.00000 0.00000 0.00000
|
|
56 4 H 1S 0.00000 0.00508 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 0.00661 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
59 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
61 4PZ 0.00000 0.00017 0.00000 0.00000 0.00000
|
|
62 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
64 5PZ 0.00000 0.00090 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 9D-2 0.00000
|
|
47 3 H 1S 0.00000 0.36971
|
|
48 2S 0.00000 0.23138 0.34879
|
|
49 3S 0.00000 -0.00419 -0.01123 0.00330
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00062
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 4 H 1S 0.00000 0.00000 -0.00047 0.00316 0.00000
|
|
57 2S 0.00000 -0.00047 -0.00300 0.00849 0.00000
|
|
58 3S 0.00000 0.00316 0.00849 -0.00137 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 -0.00011 0.00009 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 0.00006 0.00071 0.00161 0.00000
|
|
51 52 53 54 55
|
|
51 4PY 0.00062
|
|
52 4PZ 0.00000 0.00285
|
|
53 5PX 0.00000 0.00000 0.00002
|
|
54 5PY -0.00005 0.00000 0.00000 0.00002
|
|
55 5PZ 0.00000 0.00310 0.00000 0.00000 0.02687
|
|
56 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
57 2S 0.00000 -0.00011 0.00000 0.00000 0.00071
|
|
58 3S 0.00000 0.00009 0.00000 0.00000 0.00161
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PZ 0.00000 -0.00005 0.00000 0.00000 0.00144
|
|
56 57 58 59 60
|
|
56 4 H 1S 0.36971
|
|
57 2S 0.23138 0.34879
|
|
58 3S -0.00419 -0.01123 0.00330
|
|
59 4PX 0.00000 0.00000 0.00000 0.00062
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00062
|
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64
|
|
61 4PZ 0.00285
|
|
62 5PX 0.00000 0.00002
|
|
63 5PY 0.00000 0.00000 0.00002
|
|
64 5PZ 0.00310 0.00000 0.00000 0.02687
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99939 0.99970 0.99970 0.00000
|
|
2 2S 0.67045 0.33523 0.33523 0.00000
|
|
3 3S 0.57760 0.28880 0.28880 0.00000
|
|
4 4S -0.14891 -0.07446 -0.07446 0.00000
|
|
5 5PX 0.57059 0.28529 0.28529 0.00000
|
|
6 5PY 0.57059 0.28529 0.28529 0.00000
|
|
7 5PZ 0.80677 0.40339 0.40339 0.00000
|
|
8 6PX 0.39150 0.19575 0.19575 0.00000
|
|
9 6PY 0.39150 0.19575 0.19575 0.00000
|
|
10 6PZ -0.27541 -0.13771 -0.13771 0.00000
|
|
11 7PX 0.01934 0.00967 0.00967 0.00000
|
|
12 7PY 0.01934 0.00967 0.00967 0.00000
|
|
13 7PZ 0.09984 0.04992 0.04992 0.00000
|
|
14 8D 0 0.01148 0.00574 0.00574 0.00000
|
|
15 8D+1 0.01648 0.00824 0.00824 0.00000
|
|
16 8D-1 0.01648 0.00824 0.00824 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.01540 0.00770 0.00770 0.00000
|
|
20 9D+1 -0.00197 -0.00099 -0.00099 0.00000
|
|
21 9D-1 -0.00197 -0.00099 -0.00099 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 1.99939 0.99970 0.99970 0.00000
|
|
25 2S 0.67045 0.33523 0.33523 0.00000
|
|
26 3S 0.57760 0.28880 0.28880 0.00000
|
|
27 4S -0.14891 -0.07446 -0.07446 0.00000
|
|
28 5PX 0.57059 0.28529 0.28529 0.00000
|
|
29 5PY 0.57059 0.28529 0.28529 0.00000
|
|
30 5PZ 0.80677 0.40339 0.40339 0.00000
|
|
31 6PX 0.39150 0.19575 0.19575 0.00000
|
|
32 6PY 0.39150 0.19575 0.19575 0.00000
|
|
33 6PZ -0.27541 -0.13771 -0.13771 0.00000
|
|
34 7PX 0.01934 0.00967 0.00967 0.00000
|
|
35 7PY 0.01934 0.00967 0.00967 0.00000
|
|
36 7PZ 0.09984 0.04992 0.04992 0.00000
|
|
37 8D 0 0.01148 0.00574 0.00574 0.00000
|
|
38 8D+1 0.01648 0.00824 0.00824 0.00000
|
|
39 8D-1 0.01648 0.00824 0.00824 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.01540 0.00770 0.00770 0.00000
|
|
43 9D+1 -0.00197 -0.00099 -0.00099 0.00000
|
|
44 9D-1 -0.00197 -0.00099 -0.00099 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.73770 0.36885 0.36885 0.00000
|
|
48 2S 0.50216 0.25108 0.25108 0.00000
|
|
49 3S -0.00373 -0.00187 -0.00187 0.00000
|
|
50 4PX 0.00671 0.00336 0.00336 0.00000
|
|
51 4PY 0.00671 0.00336 0.00336 0.00000
|
|
52 4PZ 0.02421 0.01210 0.01210 0.00000
|
|
53 5PX -0.00265 -0.00133 -0.00133 0.00000
|
|
54 5PY -0.00265 -0.00133 -0.00133 0.00000
|
|
55 5PZ -0.01696 -0.00848 -0.00848 0.00000
|
|
56 4 H 1S 0.73770 0.36885 0.36885 0.00000
|
|
57 2S 0.50216 0.25108 0.25108 0.00000
|
|
58 3S -0.00373 -0.00187 -0.00187 0.00000
|
|
59 4PX 0.00671 0.00336 0.00336 0.00000
|
|
60 4PY 0.00671 0.00336 0.00336 0.00000
|
|
61 4PZ 0.02421 0.01210 0.01210 0.00000
|
|
62 5PX -0.00265 -0.00133 -0.00133 0.00000
|
|
63 5PY -0.00265 -0.00133 -0.00133 0.00000
|
|
64 5PZ -0.01696 -0.00848 -0.00848 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 C 4.727193 0.984540 0.008378 0.028385
|
|
2 C 0.984540 4.727193 0.028385 0.008378
|
|
3 H 0.008378 0.028385 1.190690 0.024051
|
|
4 H 0.028385 0.008378 0.024051 1.190690
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 C 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.251504 0.000000
|
|
2 C 0.251504 0.000000
|
|
3 H -0.251504 0.000000
|
|
4 H -0.251504 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 61.0023
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -14.0475 YY= -14.0475 ZZ= -6.7198
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.4426 YY= -2.4426 ZZ= 4.8851
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -17.8265 YYYY= -17.8265 ZZZZ= -36.0325 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.9422 XXZZ= -12.6373 YYZZ= -12.6373
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.483590601728D+01 E-N=-2.284270531672D+02 KE= 7.671473460336D+01
|
|
Symmetry AG KE= 3.802234731655D+01
|
|
Symmetry B1G KE= 8.166064628461D-35
|
|
Symmetry B2G KE=-4.156753754585D-21
|
|
Symmetry B3G KE= 1.411856107416D-30
|
|
Symmetry AU KE= 4.427763803688D-34
|
|
Symmetry B1U KE= 3.451796082590D+01
|
|
Symmetry B2U KE= 2.087213230452D+00
|
|
Symmetry B3U KE= 2.087213230452D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -11.252223 16.003195
|
|
2 (SGU)--O -11.248408 16.048637
|
|
3 (SGG)--O -1.035182 1.808390
|
|
4 (SGU)--O -0.767665 1.210344
|
|
5 (SGG)--O -0.680948 1.199589
|
|
6 (PIU)--O -0.411972 1.043607
|
|
7 (PIU)--O -0.411972 1.043607
|
|
8 (SGG)--V 0.037518 0.065125
|
|
9 (SGU)--V 0.039871 0.061726
|
|
10 (PIG)--V 0.108434 0.255377
|
|
11 (PIG)--V 0.108434 0.255377
|
|
12 (PIU)--V 0.120145 0.188392
|
|
13 (PIU)--V 0.120145 0.188392
|
|
14 (SGG)--V 0.130558 0.197410
|
|
15 (SGU)--V 0.138947 0.270848
|
|
16 (SGG)--V 0.177806 0.278379
|
|
17 (PIG)--V 0.232413 0.883465
|
|
18 (PIG)--V 0.232413 0.883465
|
|
19 (SGU)--V 0.260005 0.394384
|
|
20 (SGU)--V 0.334262 0.799507
|
|
21 (SGG)--V 0.358781 0.802315
|
|
22 (PIU)--V 0.390261 0.474731
|
|
23 (PIU)--V 0.390261 0.474731
|
|
24 (DLTG)--V 0.427849 0.499952
|
|
25 (DLTG)--V 0.427849 0.499952
|
|
26 (PIG)--V 0.489506 0.748659
|
|
27 (PIG)--V 0.489506 0.748659
|
|
28 (SGG)--V 0.533800 0.903956
|
|
29 (SGU)--V 0.541818 0.946561
|
|
30 (SGG)--V 0.574828 0.716887
|
|
31 (DLTU)--V 0.597078 0.637286
|
|
32 (DLTU)--V 0.597078 0.637286
|
|
33 (SGU)--V 0.676958 0.874280
|
|
34 (PIU)--V 0.771665 1.378811
|
|
35 (PIU)--V 0.771665 1.378811
|
|
36 (SGU)--V 0.833581 1.752942
|
|
37 (PIU)--V 0.850876 1.421669
|
|
38 (PIU)--V 0.850876 1.421669
|
|
39 (PIG)--V 0.863816 1.722537
|
|
40 (PIG)--V 0.863816 1.722537
|
|
41 (SGG)--V 0.991896 2.098375
|
|
42 (PIG)--V 1.187628 1.646128
|
|
43 (PIG)--V 1.187628 1.646128
|
|
44 (SGU)--V 1.253912 2.768338
|
|
45 (SGG)--V 1.401044 2.065313
|
|
46 (DLTG)--V 1.559778 2.072326
|
|
47 (DLTG)--V 1.559778 2.072326
|
|
48 (SGU)--V 1.650234 2.741053
|
|
49 (PIU)--V 1.652884 2.202442
|
|
50 (PIU)--V 1.652884 2.202442
|
|
51 (SGG)--V 1.677806 2.356363
|
|
52 (DLTU)--V 1.904573 2.418632
|
|
53 (DLTU)--V 1.904573 2.418632
|
|
54 (PIG)--V 1.941283 2.750886
|
|
55 (PIG)--V 1.941283 2.750886
|
|
56 (PIU)--V 2.163014 2.795318
|
|
57 (PIU)--V 2.163014 2.795318
|
|
58 (SGU)--V 2.491903 3.312683
|
|
59 (SGG)--V 2.581210 3.589606
|
|
60 (SGU)--V 2.640387 4.475001
|
|
61 (PIG)--V 2.797988 3.421398
|
|
62 (PIG)--V 2.797988 3.421398
|
|
63 (SGG)--V 3.887422 6.106229
|
|
64 (SGU)--V 4.063021 6.161478
|
|
Total kinetic energy from orbitals= 7.671473460336D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 4.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C2H2\LOOS\04-Apr-2019
|
|
\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.1989086
|
|
\X,2,1.,1,90.\H,2,1.06216907,3,90.,1,180.,0\X,1,1.,2,90.,3,180.,0\H,1,
|
|
1.06216907,5,90.,2,180.,0\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-76
|
|
.8286242\MP2=-77.0907797\MP3=-77.1032471\PUHF=-76.8286242\PMP2-0=-77.0
|
|
907797\MP4SDQ=-77.1062461\CCSD=-77.107006\CCSD(T)=-77.1191495\RMSD=1.9
|
|
98e-09\PG=D*H [C*(H1C1.C1H1)]\\@
|
|
|
|
|
|
FIREWORKS ENDED
|
|
AND SPECTATORS GONE AWAY....
|
|
AH, HOW VAST AND DARK
|
|
SHIKI
|
|
Job cpu time: 0 days 1 hours 26 minutes 31.2 seconds.
|
|
File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 18:00:28 2019.
|